aspartocin (CHEBI:750808)

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CHEBI:750808 - aspartocin

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ChEBI ID	CHEBI:750808
ChEBI Name	aspartocin
Stars
Last Modified	29 June 2026
Submitter	ChEMBL
Downloads	Molfile

Formula	C42H64N12O12S2
Net Charge	0
Average Mass	993.180
Monoisotopic Mass	992.42081
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)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChI	InChI=1S/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27+,28+,29-,30+,34-/m0/s1
InChIKey	VIFAMMRBZBWEID-VQWBKVQXSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	aspartocin (CHEBI:750808) is a polypeptide (CHEBI:15841)

INNs	Source
aspartocin	WHO MedNet
aspartocina	WHO MedNet
aspartocine	WHO MedNet

Synonyms	Source
A 8999	ChEMBL
A-8999	ChEMBL
Oxytocin, 4-l-asparagine-	ChEMBL