methyl-balhimycin (CHEBI:200271)

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CHEBI:200271 - methyl-balhimycin

ChEBI ID	CHEBI:200271
ChEBI Name	methyl-balhimycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C67H75Cl2N9O24
Net Charge	0
Average Mass	1461.282
Monoisotopic Mass	1459.43020
SMILES	CC(C)C[C@H](C(=O)N[C@H]1C(=O)NC(CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)C(=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)N(C)C
InChI	InChI=1S/C67H75Cl2N9O24/c1-24(2)13-36(78(5)6)60(90)76-50-52(84)27-8-11-39(33(68)15-27)98-41-17-29-18-42(57(41)102-66-55(87)54(86)53(85)43(23-79)100-66)99-40-12-9-28(16-34(40)69)56(101-45-22-67(4,71)58(88)25(3)97-45)51-64(94)75-49(65(95)96)32-19-30(80)20-38(82)46(32)31-14-26(7-10-37(31)81)47(61(91)77-51)74-62(92)48(29)73-59(89)35(21-44(70)83)72-63(50)93/h7-12,14-20,24-25,35-36,43,45,47-56,66,79-82,84-87H,13,21-23,71H2,1-6H3,(H2,70,83)(H,72,93)(H,73,89)(H,74,92)(H,75,94)(H,76,90)(H,77,91)(H,95,96)/t25-,35?,36+,43+,45-,47+,48+,49+,50+,51-,52+,53+,54-,55+,56+,66-,67-/m0/s1
InChIKey	YPJSKHDULIWZOJ-NLQYUEGISA-N

Species of Metabolite	Component	Source	Comments
Amycolatopsis (ncbitaxon:1813)	-	PubMed (8609078)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	methyl-balhimycin (CHEBI:200271) is a oligopeptide (CHEBI:25676)

IUPAC Name
(1S,2R,18R,19R,25R,28R,40R)-2-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

IUPAC Name

(1S,2R,18R,19R,25R,28R,40R)-2-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Manual Xrefs	Databases
78436599	ChemSpider