Chloropolysporin B (CHEBI:224851)

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CHEBI:224851 - Chloropolysporin B

ChEBI ID	CHEBI:224851
ChEBI Name	Chloropolysporin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C83H89Cl3N8O34
Net Charge	0
Average Mass	1849.006
Monoisotopic Mass	1846.45467
SMILES	CN[C@H](C(=O)N[C@H]1C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)N[C@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI	InChI=1S/C83H89Cl3N8O34/c1-27-61(101)42(87)24-52(119-27)126-71-32-8-14-46(40(85)18-32)122-48-20-34-21-49(73(48)128-83-70(110)67(107)64(104)51(26-96)125-83)123-47-15-9-33(19-41(47)86)72(127-82-69(109)66(106)63(103)50(25-95)124-82)60(93-74(111)54(88-3)29-4-10-36(11-5-29)121-81-68(108)65(105)62(102)28(2)120-81)78(115)90-56(31-7-13-44(99)39(84)17-31)75(112)91-57(34)77(114)89-55-30-6-12-43(98)37(16-30)53-38(22-35(97)23-45(53)100)58(80(117)118)92-79(116)59(71)94-76(55)113/h4-23,27-28,42,50-52,54-72,81-83,88,95-110H,24-26,87H2,1-3H3,(H,89,114)(H,90,115)(H,91,112)(H,92,116)(H,93,111)(H,94,113)(H,117,118)/t27-,28+,42-,50-,51-,52+,54+,55+,56+,57-,58?,59+,60-,61+,62-,63-,64+,65+,66-,67+,68-,69+,70-,71+,72-,81+,82-,83+/m1/s1
InChIKey	PCGBWZQZOMMXGB-ZUKGUJQESA-N

Species of Metabolite	Component	Source	Comments
Saccharopolyspora (ncbitaxon:1835)	-	PubMed (3446221)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Chloropolysporin B (CHEBI:224851) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(1S,2S,18R,19R,22S,25R,28S)-2-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5,15-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[[(2S)-2-(methylamino)-2-[4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetyl]amino]-20,23,26,42,44-pentaoxo-18-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-48-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

IUPAC Name

(1S,2S,18R,19R,22S,25R,28S)-2-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5,15-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[[(2S)-2-(methylamino)-2-[4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetyl]amino]-20,23,26,42,44-pentaoxo-18-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-48-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

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78443261	ChemSpider