Basic information
- CAS
852101-47-4- Standard SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O- InChIKey
HEJOXXLSCAQQGQ-SAIINBSPSA-N- Molecular formula
- C39H68N7O17P3S
- Average molar mass
- 1,032 g/mol
- Monoisotopic mass
- 1,031.36052589
Overview
(11Z)-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-octadecenoic acid. It is functionally related to a cis-vaccenic acid. It is a conjugate acid of an (11Z)-octadecenoyl-CoA(4-).
Names & identifiers
- Preferred name
- (11Z)-octadecenoyl-CoA
- IUPAC
- S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-octadec-11-enethioate
- English name
- Coenzyme A, S-(11Z)-11-octadecenoate
- Molecular formula
- C39H68N7O17P3S
- Molecular weight
- 1031.98
Names & synonyms
cis-Vaccenoyl-coa(11Z)-octadecenoyl-CoA852101-47-4cis-Vaccenoyl Coenzyme A11cis-octadecenoyl-CoA11cis-octadecenoyl-coenzyme Aorb3145115(11Z)-octadecenoyl-coenzyme ACHEBI:75354DTXSID101290738LMFA07050003TYD-04460
Show more names
Coenzyme A, S-(11Z)-11-octadecenoateC21945Q271452403'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (11Z)-octadec-11-enethioate
Database identifiers
- CAS
852101-47-4- PubChem CID
- 71668356
- DTXSID
DTXSID101290738- ChEBI
CHEBI:75354- Nikkaji
- J2.334.060G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 35
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,700
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physicochemical properties
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemistry & industry
Suppliers1 total
上海楷森生物科技有限公司17558870519 · [email protected]
Additional notes
DefinitionChEBI: (11Z)-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-octadecenoic acid. It is functionally related to a cis-vaccenic acid. It is a conjugate acid of an (11Z)-octadecenoyl-CoA(4-).
Related reactions
0 records
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Compound notes
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