Teicoplanin product II (CHEBI:199594)

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CHEBI:199594 - Teicoplanin product II

ChEBI ID	CHEBI:199594
ChEBI Name	Teicoplanin product II
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C88H97Cl2N9O34
Net Charge	0
Average Mass	1895.679
Monoisotopic Mass	1893.55150
SMILES	CCCCCCC(O)CCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O
InChI	InChI=1S/C88H97Cl2N9O34/c1-3-4-5-6-7-40(104)12-17-60(109)94-68-74(114)71(111)58(31-101)130-87(68)133-78-55-25-39-26-56(78)127-52-16-11-37(23-47(52)90)77(132-86-67(92-33(2)103)73(113)70(110)57(30-100)129-86)69-84(122)98-66(85(123)124)45-28-42(106)29-54(128-88-76(116)75(115)72(112)59(32-102)131-88)61(45)44-22-36(10-13-49(44)107)63(81(119)99-69)96-83(121)65(39)97-82(120)64-38-20-41(105)27-43(21-38)125-53-24-35(9-14-50(53)108)62(91)80(118)93-48(79(117)95-64)19-34-8-15-51(126-55)46(89)18-34/h8-11,13-16,18,20-29,40,48,57-59,62-77,86-88,100-102,104-108,110-116H,3-7,12,17,19,30-32,91H2,1-2H3,(H,92,103)(H,93,118)(H,94,109)(H,95,117)(H,96,121)(H,97,120)(H,98,122)(H,99,119)(H,123,124)
InChIKey	VSZWXPWUVNLPKQ-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Actinoplanes teichomyceticus (ncbitaxon:1867)	-	PubMed (9099232)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Teicoplanin product II (CHEBI:199594) is a oligopeptide (CHEBI:25676)

IUPAC Name
2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[4,5-dihydroxy-3-(4-hydroxydecanoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

IUPAC Name

2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[4,5-dihydroxy-3-(4-hydroxydecanoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

Manual Xrefs	Databases
78444482	ChemSpider