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carbetocin

PropertiesImage
MNX_IDMNXM45523 Image of MNXM45523
referencechebi:59204
formulaC45H69N11O12S
global charge0
mol weight988.179
InChIKeyNSTRIRCPWQHTIA-DTRKZRJBSA-N
InChIInChI=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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(OC)C=C2)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
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM45523
SMILES (mnx)[CH3:1][CH2:6][C@H:25]([CH3:4])[C@H:38]1[C:44]([OH:66])=[N:51][C@@H:28]([CH2:15][CH2:16][C:34](=[NH:46])[OH:57])[C:40]([OH:62])=[N:52][C@@H:31]([CH2:21][C:35](=[NH:47])[OH:58])[C:41]([OH:63])=[N:54][C@H:32]([C:45]([N:56]2[CH2:17][CH2:7][CH2:9][C@H:33]2[C:43](=[N:53][C@@H:29]([CH2:19][CH:24]([CH3:2])[CH3:3])[C:39](=[N:49][CH2:22][C:36](=[NH:48])[OH:59])[OH:61])[OH:65])=[O:67])[CH2:23][S:69][CH2:18][CH2:8][CH2:10][C:37]([OH:60])=[N:50][C@@H:30]([CH2:20][C:26]2=[CH:12][CH:14]=[C:27]([O:68][CH3:5])[CH:13]=[CH:11]2)[C:42]([OH:64])=[N:55]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:59204
chebi:59204
NSTRIRCPWQHTIA-DTRKZRJBSA-N 		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
NSTRIRCPWQHTIA-UHFFFAOYSA-N 		Carbetocin

kegg.drug:D07229
keggD:D07229
NSTRIRCPWQHTIA-DTRKZRJBSA-N 		Carbetocin (USAN/INN/BAN)
Duratocin (TN)
hmdb:HMDB0015402
NSTRIRCPWQHTIA-DTRKZRJBSA-N 		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