LIPID MAPS

Structure Database (LMSD)

Common Name

(3S)-3-carboxy-3-hydroxypropanoyl-CoA

Systematic Name

3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

Synonyms

(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A
(3S)-3-carboxy-3-hydroxypropionyl-coenzyme A

LM ID

LMFA07050115

Status

Active

Exact Mass

Calculate m/z

883.126179

Formula

C₂₅H₄₀N₇O₂₀P₃S

Abbrev

CoA 4:1;O3

Show lipids differing only in stereochemistry/bond geometry

Download as...

MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

HJQWLHMLMCDAEL-ZTGLTYRUSA-N

InChi (Click to copy)

InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/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[C@H](O)C(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2