CHEBI:219890 - Demannosyl-A40926

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Demannosyl-A40926
ChEBI ID CHEBI:219890
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C76H76Cl2N8O24
Net Charge 0
Average Mass 1556.380
Monoisotopic Mass 1554.43495
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
SMILES ClC1=C(O)C=C2OC3=C(O)C=CC(=C3)[C@@H](NC)C(N[C@H]4C(N[C@@H](C1=C2)C(=O)N[C@H]5C(=O)N[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C=7C(C=8C=C6C=CC8O)=C(O)C=C(O)C7)[C@H](O)C9=CC(=C(OC=%10C=C5C=C(OC%11=CC=C(C4)C=C%11)C%10OC%12OC(C(=O)O)C(O)C(C%12NC(=O)CCCCCCCCCC)O)C=C9)Cl)=O)=O
Metabolite of Species Details
Nonomuraea gerenzanensis (NCBI:txid93944) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xref Database
78445298 ChemSpider
View more database links