Monodechlorovancomycin 2 (CHEBI:202962)

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CHEBI:202962 - Monodechlorovancomycin 2

ChEBI ID	CHEBI:202962
ChEBI Name	Monodechlorovancomycin 2
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C66H76ClN9O24
Net Charge	0
Average Mass	1414.826
Monoisotopic Mass	1413.46917
SMILES	CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=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)c3ccc(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChI	InChI=1S/C66H76ClN9O24/c1-24(2)14-35(70-5)58(87)75-50-52(83)28-9-13-39(34(67)16-28)97-41-18-29-17-40(55(41)100-65-56(54(85)53(84)42(23-77)98-65)99-44-22-66(4,69)57(86)25(3)95-44)96-31-10-6-26(7-11-31)51(82)49-63(92)74-48(64(93)94)33-19-30(78)20-38(80)45(33)32-15-27(8-12-37(32)79)46(60(89)76-49)73-61(90)47(29)72-59(88)36(21-43(68)81)71-62(50)91/h6-13,15-20,24-25,35-36,42,44,46-54,56-57,65,70,77-80,82-86H,14,21-23,69H2,1-5H3,(H2,68,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t25?,35-,36+,42?,44?,46-,47?,48+,49+,50-,51-,52-,53?,54?,56?,57?,65?,66?/m1/s1
InChIKey	VLPGMAYFKJWDJA-CFFSOSBRSA-N

Species of Metabolite	Component	Source	Comments
Amycolatopsis orientalis (ncbitaxon:31958)	-	PubMed (15638331)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Monodechlorovancomycin 2 (CHEBI:202962) is a oligopeptide (CHEBI:25676)

IUPAC Name
(1S,2R,18R,19R,22S,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid

IUPAC Name

(1S,2R,18R,19R,22S,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid

Manual Xrefs	Databases
78445507	ChemSpider