CHEBI:206033 - Chloro-orienticin B

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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 Chloro-orienticin B
ChEBI ID CHEBI:206033
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C66H75Cl2N9O24
Net Charge 0
Average Mass 1449.270
Monoisotopic Mass 1447.43020
InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24?,34-,35+,42?,44?,46?,47-,48+,49-,50?,51-,52?,53?,54?,55-,57?,65?,66?/m1/s1
InChIKey ATHQCOUEZPBNLP-GJIYAGCMSA-N
SMILES ClC1=C2OC3=C(OC4OC(C(O)C(C4O)O)CO)C=5OC6=C(Cl)C=C([C@@H](OC7OC(C(O)C(C7)(N)C)C)C8C(=O)N[C@H](C(=O)O)C=9C(C=%10C=C(C(NC([C@@H](C(=C3)C5)NC(=O)[C@@H](NC([C@@H]([C@@H](C(=C1)C=C2)O)NC(=O)[C@H](NC)CC(C)C)=O)CC(=O)N)=O)C(=O)N8)C=CC%10O)=C(O)C=C(O)C9)C=C6
Metabolite of Species Details
Amycolatopsis (NCBI:txid1813) 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 Chloro-orienticin B (CHEBI:206033) is a oligopeptide (CHEBI:25676)
IUPAC Name
(2R,18R,19R,22S,25R,40S)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Manual Xref Database
78445153 ChemSpider
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