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CHEBI:192185 - Oxytocin 1-8

ChEBI IDCHEBI:192185
ChEBI NameOxytocin 1-8
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H62N10O12S2
Net Charge0
Monoisotopic Mass950.39901
SMILES[H][C@@]1([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C41H62N10O12S2/c1-5-21(4)33-39(60)45-25(12-13-31(43)53)35(56)47-27(17-32(44)54)36(57)49-29(40(61)51-14-6-7-30(51)38(59)48-28(41(62)63)15-20(2)3)19-65-64-18-24(42)34(55)46-26(37(58)50-33)16-22-8-10-23(52)11-9-22/h8-11,20-21,24-30,33,52H,5-7,12-19,42H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,60)(H,46,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H,62,63)/t21-,24-,25-,26-,27-,28-,29-,30-,33-/m0/s1
InChIKeyNWKVBDZGFXQDSB-PJJVSWGISA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Oxytocin 1-8 (CHEBI:192185) is a heterodetic cyclic peptide (CHEBI:24533)
IUPAC Name 
1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-leucine
Synonym  Source
(des-9-glycinamide)oxytocinChEBI
Manual XrefsDatabases
34250438ChemSpider
FDB029259FooDB
HMDB0013033HMDB
Citations