LIPID MAPS

Structure Database (LMSD)

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Common Name

5-hydroxyferuloyl-CoA

Systematic Name

3'-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}

Synonyms

3,4-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)

LM ID

LMFA07050268

Formula

C₃₁H₄₄N₇O₂₀P₃S

Exact Mass

Calculate m/z

959.157479

Sum Composition

CoA 10:5;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ILSPFIPSQSFPCN-PVMJKYSESA-N

InChi (Click to copy)

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

SMILES (Click to copy)

[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