Structure database (LMSD)

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LM IDLMFA07050197
Common Name3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[7-methyl-3-
(2-oxoethyl)octa-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-
oxobutyl] dihydrogen diphosphate}
Synonyms-
Exact Mass
961.2095 (neutral)    Calculate m/z:
FormulaC32H50N7O19P3S
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 11:3;O2
PubChem CID11966140
CHEBI ID15480
InChIKeyBVEJAKPMABGOEE-JQQGIELXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/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(/CC(O)=O)\CC/C=C(\C)/C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings3Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
798.89Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP4.06Molar
Refractivity
220.05