Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
959.157479
Formula
Abbrev


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MDLMOL SDF CSV TSV
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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

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 4
Aromatic Rings 3
Rotatable Bonds 23
Van der Waals Molecular Volume 764.48
Topological Polar Surface Area 415.39
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 24
logP 3.05
Molar Refractivity 216.40

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Created at
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Updated at
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