Kocurin (CHEBI:226717)

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CHEBI:226717 - Kocurin

ChEBI ID	CHEBI:226717
ChEBI Name	Kocurin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C69H66N18O13S5
Net Charge	0
Average Mass	1515.735
Monoisotopic Mass	1514.36603
SMILES	C=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(N)=O
InChI	InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1
InChIKey	WWWYMYPACSXBTM-GVYUJTEBSA-N

Species of Metabolite	Component	Source	Comments
Kocuria palustris (ncbitaxon:71999)	-	PubMed (23380989)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Kocurin (CHEBI:226717) is a oligopeptide (CHEBI:25676)

IUPAC Name
2-[(6S,12S,15R,19S,26S)-26-(2-amino-2-oxoethyl)-19-benzyl-12-[(4-hydroxyphenyl)methyl]-30-methyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33(38),34,36,39-dodecaen-36-yl]-N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide

IUPAC Name

2-[(6S,12S,15R,19S,26S)-26-(2-amino-2-oxoethyl)-19-benzyl-12-[(4-hydroxyphenyl)methyl]-30-methyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33(38),34,36,39-dodecaen-36-yl]-N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide

Manual Xrefs	Databases
29215512	ChemSpider