NMPC 1565-Tricin-7-O-neohesperidoside (74977750)
 OpenBabel01112407123D

 79 83  0  0  1  0  0  0  0  0999 V2000
    1.3584   -0.1243    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    0.7711    3.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -1.0994    0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -2.4787    1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    2.1844    1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -2.0441    3.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    1.4839   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    2.8832    1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    0.4571    1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.8464    5.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531    0.7589    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    5.4595    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378    4.5236    0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -3.8610    1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1352   -1.3942    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9431   -3.7402    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.2404    1.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3121   -1.6483    1.9073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1669   -1.7004    3.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7896   -0.0248    0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4437    1.3891    0.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4461    0.9361    2.2635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0072   -0.4304    4.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0037    1.6431    1.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8966    0.4762    2.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1585   -0.8590    2.0437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1220   -0.4428    5.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.9598    3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    2.4443    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.4782    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    3.7822    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    1.8278    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    4.1416    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    3.1548    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275    3.4153    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902    0.9841    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    2.2193    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5941   -0.2672    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9932   -0.2077    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892   -1.5395    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -2.7289    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7601   -1.3790    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1359   -2.6369    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -5.1204    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7629   -0.1136    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.1545    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.1683    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -2.5557    3.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.2468   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    2.1776    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    1.1347    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.3963    4.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.7731    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    0.6358    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -1.6795    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.9624    6.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.0358    5.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -0.6395    2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -0.2965    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -1.9877    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -2.6637    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.4556    3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829    1.3824   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    2.8706    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263   -0.4096    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    1.3476    5.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    0.4268    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    4.5369    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    2.4489    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    6.0177    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4726    0.7594    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053   -1.6346    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8555   -3.3934    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2429   -5.2391    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -5.2794    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538   -5.8969    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5475    0.4568    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4618    0.4480    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8447   -0.2602    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  4 61  1  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  6 62  1  0  0  0  0
  7 21  1  0  0  0  0
  7 63  1  0  0  0  0
  8 24  1  0  0  0  0
  8 64  1  0  0  0  0
  9 25  1  0  0  0  0
  9 65  1  0  0  0  0
 10 27  1  0  0  0  0
 10 66  1  0  0  0  0
 11 32  1  0  0  0  0
 11 36  1  0  0  0  0
 12 33  1  0  0  0  0
 12 70  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 14 44  1  0  0  0  0
 15 42  1  0  0  0  0
 15 45  1  0  0  0  0
 16 43  1  0  0  0  0
 16 73  1  0  0  0  0
 17 18  1  1  0  0  0
 17 46  1  0  0  0  0
 18 19  1  1  0  0  0
 18 47  1  0  0  0  0
 19 23  1  1  0  0  0
 19 48  1  0  0  0  0
 20 21  1  1  0  0  0
 20 49  1  0  0  0  0
 21 24  1  1  0  0  0
 21 50  1  0  0  0  0
 22 17  1  6  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  1  0  0  0
 24 25  1  1  0  0  0
 24 53  1  0  0  0  0
 25 26  1  6  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  1  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 67  1  0  0  0  0
 31 33  1  0  0  0  0
 31 68  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 71  1  0  0  0  0
 40 41  2  0  0  0  0
 40 72  1  0  0  0  0
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 42 43  2  0  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  0  0  0  0
 45 78  1  0  0  0  0
 45 79  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
74977750

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1030

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAAiAEGiMgdNzaGNRqieWOl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-4-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_NAME>
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,5-dimethoxy-4-oxidanyl-phenyl)-7-[6-(hydroxymethyl)-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34O16/c1-10-21(33)24(36)26(38)28(41-10)45-27-25(37)23(35)19(9-30)44-29(27)42-12-6-13(31)20-14(32)8-15(43-16(20)7-12)11-4-17(39-2)22(34)18(5-11)40-3/h4-8,10,19,21,23-31,33-38H,9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AIBMPOJXBGZIPQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
638.18468499

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H34O16

>  <PUBCHEM_MOLECULAR_WEIGHT>
638.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)CO)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)CO)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
244

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
638.18468499

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
45

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
17  1  3
20  1  3
11  32  8
11  36  8
23  27  3
26  28  3
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
34  35  8
35  37  8
36  37  8
38  39  8
38  40  8
39  42  8
18  4  3
40  41  8
41  43  8
42  43  8
22  5  3
19  6  3
21  7  3
24  8  3
25  9  3

$$$$
