Structure database (LMSD)

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LM IDLMFA07050268
Common Name5-hydroxyferuloyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)
prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms3,4-dihydroxy-5-methoxycinnamoyl-CoA;5-Hydroxyferuloyl-CoA;5-hydroxyferuloyl-
coenzyme A;S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-CoA;S-[3-(3,4-
dihydroxy-5-methoxyphenyl)-2-propenoyl]-coenzyme A;S-[3-(3,4-dihydroxy-5-
methoxyphenyl)prop-2-enoyl]-CoA;S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-
enoyl]-coenzyme A;coenzyme A, S-(3-(3,4-dihydroxy-5-methoxyphenyl)-2-
propenoate)
Exact Mass
959.1575 (neutral)    Calculate m/z:
FormulaC31H44N7O20P3S
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], Methoxy fatty acids[FA0108], Carbocyclic fatty acids[FA0114]
AbbrevCoA 10:5;O3
PubChem CID44229079
CHEBI ID31136
InChIKeyILSPFIPSQSFPCN-PVMJKYSESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/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(=O)C=CC2C=C(O)C(O)=C(OC)C=2)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings4Aromatic Rings3Rotatable Bonds23
 van der Waals
Molecular Volume
764.48Topological Polar
Surface Area
415.39Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
24
 logP3.05Molar
Refractivity
216.40