Structure database (LMSD)

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LM IDLMFA07050385
Common Nametrans-2-octadecenoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-
octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl]
dihydrogen diphosphate}
Synonyms(2E)-Octadecenoyl-CoA;(E)-2-octadecenoyl-CoA;(E)-2-octadecenoyl-coenzyme A;(E)-
octadec-2-enoyl-CoA;(E)-octadec-2-enoyl-coenzyme A;trans-octadec-2-enoyl-
CoA;trans-octadec-2-enoyl-coenzyme A
Exact Mass
1031.3605 (neutral)    Calculate m/z:
FormulaC39H68N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
AbbrevCoA 18:1
PubChem CID24906330
HMDB IDHMDB0062633
CHEBI ID50570
SWISSLIPIDS IDSLM:000000817
InChIKeyNBCCUIHOHUKBMK-ZDDAFBBHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1
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SMILES
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(/C=C/CCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms67Rings3Aromatic Rings2Rotatable Bonds35
 van der Waals
Molecular Volume
907.69Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP7.95Molar
Refractivity
250.50