CHEBI:216229 - Chloro-orienticin E

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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 E
ChEBI ID CHEBI:216229
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C67H77Cl2N9O24
Net Charge 0
Average Mass 1463.290
Monoisotopic Mass 1461.44585
InChI InChI=1S/C67H77Cl2N9O24/c1-24(2)13-36(78(5)6)60(90)76-50-52(84)27-8-11-39(33(68)15-27)98-41-17-29-18-42(57(41)102-66-55(87)54(86)53(85)43(23-79)100-66)99-40-12-9-28(16-34(40)69)56(101-45-22-67(4,71)58(88)25(3)97-45)51-64(94)75-49(65(95)96)32-19-30(80)20-38(82)46(32)31-14-26(7-10-37(31)81)47(61(91)77-51)74-62(92)48(29)73-59(89)35(21-44(70)83)72-63(50)93/h7-12,14-20,24-25,35-36,43,45,47-56,58,66,79-82,84-88H,13,21-23,71H2,1-6H3,(H2,70,83)(H,72,93)(H,73,89)(H,74,92)(H,75,94)(H,76,90)(H,77,91)(H,95,96)/t25?,35-,36+,43?,45?,47?,48+,49-,50+,51?,52+,53?,54?,55?,56+,58?,66?,67?/m0/s1
InChIKey HAKVEOXLVAZZAL-YAZNNGBZSA-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](N(C)C)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 E (CHEBI:216229) 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-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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
78445194 ChemSpider
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