BI-32169 (CHEBI:217298)

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CHEBI:217298 - BI-32169

ChEBI ID	CHEBI:217298
ChEBI Name	BI-32169
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C95H125N23O24S2
Net Charge	0
Average Mass	2037.316
Monoisotopic Mass	2035.87092
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cnc4ccccc34)C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc3cnc4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3cnc4ccccc34)NC(=O)CNC(=O)[C@@H]3CCCN3C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2
InChI	InChI=1S/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-76(124)104-61(34-52-39-98-58-22-12-9-19-55(52)58)83(129)107-63(36-73(96)121)84(130)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)82(128)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(85(131)113-78)37-74(122)100-41-75(123)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)101-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,122)(H,101,127)(H,102,133)(H,103,128)(H,104,124)(H,105,123)(H,106,125)(H,107,129)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,131)(H,114,130)(H,141,142)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1
InChIKey	AIWISRBXXSPKOW-VJFZWUEESA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (15387654)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	BI-32169 (CHEBI:217298) is a polypeptide (CHEBI:15841)

IUPAC Name
(1S,4S,10S,16S,19S,22S,28S,31S,34S,37R,42R,48S,51S,57S,66S,69S)-19-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-22-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-16,31,48-tris(1H-indol-3-ylmethyl)-34-methyl-57-(2-methylpropyl)-2,5,11,14,17,20,23,29,32,35,44,47,50,56,59,62,65,68,74-nonadecaoxo-39,40-dithia-3,6,12,15,18,21,24,30,33,36,43,46,49,55,58,61,64,67,73-nonadecazahexacyclo[40.21.11.06,10.024,28.051,55.069,73]tetraheptacontane-37-carboxylic acid

IUPAC Name

(1S,4S,10S,16S,19S,22S,28S,31S,34S,37R,42R,48S,51S,57S,66S,69S)-19-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-22-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-16,31,48-tris(1H-indol-3-ylmethyl)-34-methyl-57-(2-methylpropyl)-2,5,11,14,17,20,23,29,32,35,44,47,50,56,59,62,65,68,74-nonadecaoxo-39,40-dithia-3,6,12,15,18,21,24,30,33,36,43,46,49,55,58,61,64,67,73-nonadecazahexacyclo[40.21.11.06,10.024,28.051,55.069,73]tetraheptacontane-37-carboxylic acid

Manual Xrefs	Databases
78442714	ChemSpider