A-40926 PB (CHEBI:219945)

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:219945 - A-40926 PB

ChEBI ID	CHEBI:219945
ChEBI Name	A-40926 PB
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C85H90Cl2N8O30
Net Charge	0
Average Mass	1774.587
Monoisotopic Mass	1772.51399
SMILES	CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O
InChI	InChI=1S/C85H90Cl2N8O30/c1-34(2)11-9-7-5-6-8-10-12-58(101)90-67-70(104)72(106)75(83(116)117)125-84(67)124-74-55-27-40-28-56(74)121-52-22-17-39(25-47(52)86)68(102)66-81(113)94-65(82(114)115)45-29-41(97)30-54(122-85-73(107)71(105)69(103)57(123-85)33-118-35(3)96)59(45)44-24-37(15-20-49(44)98)62(78(110)95-66)91-79(111)63(40)92-80(112)64-46-31-43(32-51(100)60(46)87)120-53-26-38(16-21-50(53)99)61(88-4)77(109)89-48(76(108)93-64)23-36-13-18-42(119-55)19-14-36/h13-22,24-32,34,48,57,61-73,75,84-85,88,97-100,102-107H,5-12,23,33H2,1-4H3,(H,89,109)(H,90,101)(H,91,111)(H,92,112)(H,93,108)(H,94,113)(H,95,110)(H,114,115)(H,116,117)/t48-,57-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,75+,84-,85+/m1/s1
InChIKey	RUZXTUGXTHXXHX-KQPWHZEWSA-N

Species of Metabolite	Component	Source	Comments
Nonomuraea gerenzanensis (ncbitaxon:93944)	-	PubMed (2964225)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	A-40926 PB (CHEBI:219945) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(1S,2R,19R,22R,34S,37R,40R,52S)-47-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid

IUPAC Name

(1S,2R,19R,22R,34S,37R,40R,52S)-47-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid

Manual Xrefs	Databases
78438715	ChemSpider