Demethyl-balhimycin (CHEBI:225327)

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CHEBI:225327 - Demethyl-balhimycin

ChEBI ID	CHEBI:225327
ChEBI Name	Demethyl-balhimycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C65H71Cl2N9O24
Net Charge	0
Average Mass	1433.228
Monoisotopic Mass	1431.39890
SMILES	CC(C)C[C@@H](N)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
InChI	InChI=1S/C65H71Cl2N9O24/c1-22(2)11-33(68)57(87)75-48-50(82)25-6-9-37(31(66)13-25)96-39-15-27-16-40(55(39)100-64-53(85)52(84)51(83)41(21-77)98-64)97-38-10-7-26(14-32(38)67)54(99-43-20-65(4,70)56(86)23(3)95-43)49-62(92)74-47(63(93)94)30-17-28(78)18-36(80)44(30)29-12-24(5-8-35(29)79)45(59(89)76-49)73-60(90)46(27)72-58(88)34(19-42(69)81)71-61(48)91/h5-10,12-18,22-23,33-34,41,43,45-54,64,77-80,82-85H,11,19-21,68,70H2,1-4H3,(H2,69,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t23-,33+,34?,41+,43-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,64-,65-/m0/s1
InChIKey	KEOVUUXSWGRLCU-UPNLJBPRSA-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)
	Demethyl-balhimycin (CHEBI:225327) 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-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-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-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-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
78437776	ChemSpider