BMMCBZ3Sa045

Basic Metabolism Top (代謝トップ)

Molecule Index (化合物索引)

EC classes ( EC分類)

Input New Data (新規入力)

Upper classes : BM Basic Metabolites : BMMC mono- or assembled cycle 単、複合環 : BMMCBZ benzene ring ベンゼン環 :  BMMCBZ3S with 3 substitutions (61 pages)

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	53034-79-0
KEGG	C00323
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	BMMCBZ3Sa045.mol

Caffeoyl-CoA
Structural Information
Systematic Name	Caffeoyl-CoA
Common Name	Caffeoyl-CoA
Symbol
Formula	C30H42N7O19P3S
Exact Mass	929.1469
Average Mass	929.6775
SMILES	C(C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c43)cnc(c(N)ncn4)3)[C@@H]2O)(O)=O)(O)=O)=O)=Cc(c1)cc(O)c(c1)O
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra
UV Spectra
IR Spectra
NMR Spectra
Chromatograms

Related Atomic Mappings, Enzymes, and Pathways

• CoA ⇔ this
• this ⇔ (1S,3R,4R,5R) -3- [ (E) -3- (3,4-dihydroxyphenyl) prop-2-enoyl] oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
• this ⇔ S- [2- [3- [ [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] (E) -3- (4-hydroxy-3-methoxyphenyl) prop-2-enethioic acid
• trans-3- (3,4-Dihydroxyphenyl) prop-2-enoic acid ⇔ this
• 4-Dihydroxy-cinnamaldehyde ⇔ this

• EC1.2.1.44
• EC2.1.1.104
• EC2.3.1.99
• EC6.2.1.12