CHEBI:225397 - Esperamicin O1

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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 Esperamicin O1
ChEBI ID CHEBI:225397
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C59H80N4O23S4
Net Charge 0
Average Mass 1341.530
Monoisotopic Mass 1340.40962
InChI InChI=1S/C59H80N4O23S4/c1-28(2)60-36-27-78-43(25-39(36)74-8)84-52-50(66)47(63-86-45-24-37(64)53(90(13)72)31(5)80-45)29(3)81-57(52)83-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-12)46(38)48(62-58(70)77-11)51(67)54(59)85-44-26-42(49(65)30(4)79-44)82-56(69)33-22-40(75-9)41(76-10)23-35(33)61-55(68)32(6)73-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29?,30?,31?,36?,37?,38-,39?,42?,43?,44?,45?,47?,49?,50?,52?,53?,54?,57?,59+,90?/m0/s1
InChIKey BLYXCXYNIFQBKC-LTLURGKCSA-N
SMILES S(=O)(C1C(O)CC(ONC2C(O)C(OC3OCC(NC(C)C)C(C3)OC)C(O[C@H]4C#CC=CC#C[C@]5(\C(\C4=C(NC(=O)OC)C(=O)C5OC6OC(C(O)C(C6)OC(=O)C7=C(NC(=O)C(OC)=C)C=C(OC)C(=C7)OC)C)=C\CSSSC)O)OC2C)OC1C)C
Metabolite of Species Details
Actinomadura verrucosospora (NCBI:txid46165) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Esperamicin O1 (CHEBI:225397) is a amidobenzoic acid (CHEBI:48470)
IUPAC Name
[3-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulinyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate