NMPC 250-2-Hydroxy-1-(hydroxymethyl)ethyl ester (129853056)
 OpenBabel01112401403D

 61 60  0  0  0  0  0  0  0  0999 V2000
    1.1534   -0.3716    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.3325    2.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    2.0485   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    0.8433   -3.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -0.4375   -4.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.8590   -3.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008   -0.5041   -4.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.0180   -2.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029    0.6325   -5.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.0845   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    0.6222   -6.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -0.1102   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -0.6440   -7.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    1.1589   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3556   -0.8229   -7.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.2618    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669    0.3308   -8.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.0856    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836    0.5211   -9.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.0294    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.2943    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.3575   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    0.8849   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.5351   -5.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -1.3089   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    1.7285   -4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.8892   -3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958   -1.4764   -4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -0.4794   -3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    1.0293   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.0045   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    0.5715   -5.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587    1.6028   -4.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -1.0644   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.0523   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111    1.5130   -7.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    0.7244   -6.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -0.2322   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -1.0065   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -0.6260   -8.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -1.5304   -7.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    2.0547   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    1.2068   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5578   -1.7577   -8.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -0.9506   -6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    1.3597    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    2.1922    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1433    0.1268   -8.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    1.2656   -7.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -0.8835    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.2055    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163   -0.3992  -10.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1491    1.3192  -10.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    0.7996   -9.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    0.6291    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.1491    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.4790   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.2376   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.9567   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.7389   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.8045   -3.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  1  0  0  0  0
  4 61  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
129853056

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
254

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACwgAMCCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAACQAAFAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid 3,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
3,3-dihydroxypropyl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-bis(oxidanyl)propyl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid 3,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-16-18(20)21/h18,20-21H,2-17H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SSNIGRPAHXCXDF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.6

>  <PUBCHEM_EXACT_MASS>
330.27700969

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCCC(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCCC(O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.27700969

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
