Basic information
- CAS
2152-91-2- Standard SMILES
CCCCCCCCC=CCC(=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(O)[C@H]1OP(=O)(O)O- InChIKey
XEMIVMKTVGRFTD-CQGYPEFWSA-N- Molecular formula
- C33H56N7O17P3S
- Average molar mass
- 947.8 g/mol
- Monoisotopic mass
- 947.26662551
Overview
3Z-dodecenoyl-CoA is a metabolite found in or produced by Saccharomyces cerevisiae.
Names & identifiers
- Preferred name
- S-[2-[3-[[(2R)-4-[[[(2R,3R,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] dodec-3-enethioate
- IUPAC
- S-[2-[3-[[(2R)-4-[[[(2R,3R,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] dodec-3-enethioate
Names & synonyms
2152-91-2DTXSID70724862S-{(9R)-1-[(2R,3R,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} dodec-3-enethioate
Database identifiers
- CAS
2152-91-2- PubChem CID
- 57371019
- DTXSID
DTXSID70724862
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 29
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,600
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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