Demannosyl-A40926 (CHEBI:219890)

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CHEBI:219890 - Demannosyl-A40926

ChEBI ID	CHEBI:219890
ChEBI Name	Demannosyl-A40926
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C76H76Cl2N8O24
Net Charge	0
Average Mass	1556.382
Monoisotopic Mass	1554.43495
SMILES	CCCCCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@@H](C(=O)O)NC2=O)OC(C(=O)O)C(O)C1O
InChI	InChI=1S/C76H76Cl2N8O24/c1-3-4-5-6-7-8-9-10-11-53(92)81-62-64(94)65(95)67(75(104)105)110-76(62)109-66-51-26-36-27-52(66)108-49-21-16-35(24-43(49)77)63(93)61-73(101)85-60(74(102)103)41-28-37(87)29-47(90)54(41)40-23-33(14-19-45(40)88)57(70(98)86-61)82-71(99)58(36)83-72(100)59-42-30-39(31-48(91)55(42)78)107-50-25-34(15-20-46(50)89)56(79-2)69(97)80-44(68(96)84-59)22-32-12-17-38(106-51)18-13-32/h12-21,23-31,44,56-65,67,76,79,87-91,93-95H,3-11,22H2,1-2H3,(H,80,97)(H,81,92)(H,82,99)(H,83,100)(H,84,96)(H,85,101)(H,86,98)(H,102,103)(H,104,105)/t44-,56-,57-,58-,59+,60+,61+,62?,63-,64?,65?,67?,76?/m1/s1
InChIKey	GXCQQHJHUPWIIR-DDTRUKMISA-N

Species of Metabolite	Component	Source	Comments
Nonomuraea gerenzanensis (ncbitaxon:93944)	-	PubMed (12760688)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Demannosyl-A40926 (CHEBI:219890) is a oligopeptide (CHEBI:25676)

IUPAC Name
(1S,2R,19R,22R,34S,37R,40R,52S)-64-[6-carboxy-4,5-dihydroxy-3-(1-hydroxyundecylideneamino)oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,47,49,54,56,59-dodecahydroxy-22-(methylamino)-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(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid

IUPAC Name

(1S,2R,19R,22R,34S,37R,40R,52S)-64-[6-carboxy-4,5-dihydroxy-3-(1-hydroxyundecylideneamino)oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,47,49,54,56,59-dodecahydroxy-22-(methylamino)-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(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid

Manual Xrefs	Databases
78445298	ChemSpider