(3S)-citramalyl-CoA (CHEBI:36882)

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CHEBI:36882 - (3S)-citramalyl-CoA

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ChEBI ID	CHEBI:36882
ChEBI Name	(3S)-citramalyl-CoA
Stars
ASCII Name	(3S)-citramalyl-CoA
Definition	The (3S)-diastereomer of citramalyl-CoA.
Secondary ChEBI IDs	CHEBI:215, CHEBI:10890, CHEBI:18571
Last Modified	3 August 2014
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C26H42N7O20P3S
Net Charge	0
Average Mass	897.640
Monoisotopic Mass	897.14182
SMILES	CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(=O)O
InChI	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1
InChIKey	XYGOWHUIVNMEIA-XBVYHAPZSA-N

Roles Classification

acyl donor Any donor that can transfer acyl groups between molecular entities.

ChEBI Ontology

Outgoing Relation(s)
	(3S)-citramalyl-CoA (CHEBI:36882) has functional parent L-citramalic acid (CHEBI:29003)
	(3S)-citramalyl-CoA (CHEBI:36882) is a citramalyl-CoA (CHEBI:15457)
	(3S)-citramalyl-CoA (CHEBI:36882) is conjugate acid of (3S)-citramalyl-CoA(5−) (CHEBI:58668)
Incoming Relation(s)
	(3S)-citramalyl-CoA(5−) (CHEBI:58668) is conjugate base of (3S)-citramalyl-CoA (CHEBI:36882)

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

Synonyms	Source
(3S)-Citramalyl-CoA	KEGG COMPOUND
L-Citramalyl-CoA	KEGG COMPOUND

Manual Xrefs	Databases
C01011	KEGG COMPOUND
HMDB0006345	HMDB
CPD-627	MetaCyc