PA48009 (CHEBI:219659)

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CHEBI:219659 - PA48009

ChEBI ID	CHEBI:219659
ChEBI Name	PA48009
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C88H123N23O25S3
Net Charge	0
Average Mass	1999.289
Monoisotopic Mass	1997.82226
SMILES	CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CNCCCC[C@@H](C(=O)O)NC(=O)[C@H]4CSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CSC[C@H](NC1=O)C(=O)N[C@@H]([C@H](O)C(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N4)C(=O)N[C@@H](CS[C@H]2C)C(=O)N3
InChI	InChI=1S/C88H123N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-139-45(3)68(86(132)102-55(76(122)108-67)34-48-22-11-6-12-23-48)109-77(123)54(33-47-20-9-5-10-21-47)101-83(129)62-26-17-31-111(62)66(115)38-95-72(118)53(32-46-18-7-4-8-19-46)100-78(124)57(103-81(61)127)36-93-30-16-14-25-52(87(133)134)99-79(125)58(105-75(121)56(35-64(92)113)96-65(114)37-94-84(130)69(110-82(60)128)70(116)88(135)136)40-137-39-49(90)71(117)97-50(24-13-15-29-89)73(119)98-51(74(120)104-59)27-28-63(91)112/h4-12,18-23,44-45,49-62,67-70,93,116H,13-17,24-43,89-90H2,1-3H3,(H2,91,112)(H2,92,113)(H,94,130)(H,95,118)(H,96,114)(H,97,117)(H,98,119)(H,99,125)(H,100,124)(H,101,129)(H,102,132)(H,103,127)(H,104,120)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,128)(H,133,134)(H,135,136)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,67-,68+,69-,70-/m0/s1
InChIKey	BPIFGBWRBGTMHX-CREJVHTASA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (2272918)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	PA48009 (CHEBI:219659) is a polypeptide (CHEBI:15841)

IUPAC Name
(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37-(2-hydroxy-2-iminoethyl)-50-(3-hydroxy-3-iminopropyl)-70-methyl-8-oxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid

IUPAC Name

(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37-(2-hydroxy-2-iminoethyl)-50-(3-hydroxy-3-iminopropyl)-70-methyl-8-oxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid

Manual Xrefs	Databases
28296173	ChemSpider