CHEBI:224794 - 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 Orienticin B
ChEBI ID CHEBI:224794
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C72H86ClN9O27
Net Charge 0
Average Mass 1544.970
Monoisotopic Mass 1543.53217
InChI InChI=1S/C72H86ClN9O27/c1-26(2)15-38(76-6)64(94)81-54-57(90)29-7-11-34(12-8-29)104-44-18-32-19-45(61(44)109-71-62(59(92)58(91)46(25-83)106-71)107-48-23-42(87)56(89)27(3)102-48)105-43-14-10-31(17-37(43)73)60(108-49-24-72(5,75)63(93)28(4)103-49)55-69(99)80-53(70(100)101)36-20-33(84)21-41(86)50(36)35-16-30(9-13-40(35)85)51(66(96)82-55)79-67(97)52(32)78-65(95)39(22-47(74)88)77-68(54)98/h7-14,16-21,26-28,38-39,42,46,48-49,51-60,62-63,71,76,83-87,89-93H,15,22-25,75H2,1-6H3,(H2,74,88)(H,77,98)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,82,96)(H,100,101)/t27-,28-,38+,39-,42+,46+,48+,49+,51-,52-,53?,54-,55-,56-,57+,58-,59+,60+,62+,63-,71-,72+/m1/s1
InChIKey VUYIFQIEISVCHE-SEZUVTQISA-N
SMILES ClC1=C2OC3=C(O[C@H]4O[C@H]([C@@H](O)[C@@H]([C@@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](C5)O)C)O)CO)C=6OC7=CC=C([C@H](O)[C@@H](NC(=O)[C@@H](NC)CC(C)C)C(N[C@@H](C(N[C@H](C(=C3)C6)C(=O)N[C@H]8C(N[C@H]([C@H](C(=C1)C=C2)O[C@@H]9O[C@@H]([C@@H](O)[C@](C9)(N)C)C)C(=O)NC(C%10=C(C(O)=CC(=C%10)O)C=%11C=C8C=CC%11O)C(=O)O)=O)=O)CC(=O)N)=O)C=C7
Metabolite of Species Details
Nocardia (NCBI:txid1817) 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 Orienticin B (CHEBI:224794) is a cyclic peptide (CHEBI:23449)
IUPAC Name
(1R,2S,18S,19R,22R,25R,28R)-2-[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2R,3S,4S,5S,6S)-3-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
Manual Xref Database
78443251 ChemSpider
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