isotocin (CHEBI:230044)

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CHEBI:230044 - isotocin

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ChEBI ID	CHEBI:230044
ChEBI Name	isotocin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C41H63N11O12S2
Net Charge	0
Average Mass	966.154
Monoisotopic Mass	965.40991
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChI	InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)/t20-,21-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey	XMINXPSYULINQV-XPLLYYSMSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	feces (BTO:0000440)	MetaboLights (MTBLS9100)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	isotocin (CHEBI:230044) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Manual Xrefs	Databases
8661492	ChemSpider