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carbetocin

Properties

Image

Occurences in reactions

MNX_ID

MNXM45523

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₄₅H₆₉N₁₁O₁₂S

charge

mass

987.48479

reference

chebi:59204

InChIKey

NSTRIRCPWQHTIA-DTRKZRJBSA-N

InChI

InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:59204 chebi:59204	carbetocin 1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin 1-butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin 1-{[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide carbetocino carbetocinum deamino-2-O-methyltyrosine-1-carbaoxytocin
seed.compound:cpd19630 seedM:cpd19630 kegg.compound:C18365 keggC:C18365	Carbetocin
kegg.drug:D07229 keggD:D07229	Carbetocin (USAN/INN/BAN) Duratocin (TN)
hmdb:HMDB0015402	Carbetocin (2S)-2-{[(2S)-1-[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide 1-Butanoate-2-(O-methyl-L-tyrosine)-1-carbaoxytocin 1-Butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin 1-Butyrate-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin 1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin 1-Deamino-1-monocarba-2-(tyr(ome))-oxytocin Carbetocino Carbetocinum Dcomot Deamino-2-O-methyltyrosine-1-carbaoxytocin Depotocin carbetocino
hmdb:HMDB15402 keggC:M_C18365 keggD:M_D07229 seedM:M_cpd19630	secondary/obsolete/fantasy identifier