12′-sulfoxythiocoraline (CHEBI:219683)

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CHEBI:219683 - 12′-sulfoxythiocoraline

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ChEBI ID	CHEBI:219683
ChEBI Name	12′-sulfoxythiocoraline
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C48H56N10O13S6
Net Charge	0
Average Mass	1173.435
Monoisotopic Mass	1172.23526
SMILES	CSC[C@H]1C(=O)SC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)c1nc3ccccc3cc1O)CSC(=O)[C@H](CS(C)=O)N(C)C2=O
InChI	InChI=1S/C48H56N10O13S6/c1-55-31-22-75-76-23-32(46(68)58(4)34(24-77(6)71)48(70)74-20-30(42(64)50-17-37(55)61)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)56(2)38(62)18-49-41(63)29(19-73-47(69)33(21-72-5)57(3)45(31)67)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+,77?/m1/s1
InChIKey	XRYLVSUVRUMAJZ-YQSGVVGDSA-N

Species of Metabolite	Component	Source	Comments
Verrucosisporaspecies (ncbitaxon:1871626)	-	PubMed (21736356)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	12′-sulfoxythiocoraline (CHEBI:219683) is a oligopeptide (CHEBI:25676)

IUPAC Name
3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11-(methylsulanylmethyl)-24-(methylsulinylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

Manual Xrefs	Databases
29214353	ChemSpider