1-tetracosanoyl-2-octadecyl-3-(15Z-tetracosenoyl)-sn-glycerol TG(24:0/o-18:0/24:1(15Z))
Mrv1652304052018342D
75 74 0 0 1 0 999 V2000
24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.5483 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB103945
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C69H134O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-68(70)73-65-67(72-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)66-74-69(71)63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h25,28,67H,4-24,26-27,29-66H2,1-3H3/b28-25-/t67-/m1/s1
> <INCHI_KEY>
OJCDFARQYVDWBA-QJGHWQPCSA-N
> <FORMULA>
C69H134O5
> <MOLECULAR_WEIGHT>
1043.826
> <EXACT_MASS>
1043.023127415
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
208
> <JCHEM_AVERAGE_POLARIZABILITY>
146.77934714643555
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(octadecyloxy)-3-(tetracosanoyloxy)propyl (15Z)-tetracos-15-enoate
> <ALOGPS_LOGP>
10.74
> <JCHEM_LOGP>
26.94525759366666
> <ALOGPS_LOGS>
-7.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.175911285286522
> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005
> <JCHEM_REFRACTIVITY>
325.47029999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(octadecyloxy)-3-(tetracosanoyloxy)propyl (15Z)-tetracos-15-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB103945
> <GENERIC_NAME>
TG(24:0/O-18:0/24:1(15Z))
$$$$