Mrv1652303302021172D
76 75 0 0 1 0 999 V2000
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-9.6996 2.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2607 -4.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2711 1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7740 2.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3524 2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5998 2.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1782 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
CDB002174
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,54H,4-6,8-9,11-15,17,20,22-24,31-53H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,29-26-,30-27-/t54-/m0/s1
> <INCHI_KEY>
OTUIORVXGJUHBH-QVHNWUKDSA-N
> <FORMULA>
C57H98O6
> <MOLECULAR_WEIGHT>
879.405
> <EXACT_MASS>
878.736340876
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
112.86925877446932
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
10.67
> <JCHEM_LOGP>
19.420029734333333
> <ALOGPS_LOGS>
-8.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
275.59590000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.91e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002174
> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:1(9Z))
$$$$