CHEBI:224801 - Orienticin A

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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 A
ChEBI ID CHEBI:224801
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C73H89ClN10O26
Net Charge 0
Average Mass 1558.010
Monoisotopic Mass 1556.56380
InChI InChI=1S/C73H89ClN10O26/c1-27(2)16-39(78-7)64(95)83-54-56(90)30-8-12-35(13-9-30)105-44-19-33-20-45(60(44)110-71-61(58(92)57(91)46(26-85)107-71)109-49-25-73(6,77)63(94)29(4)104-49)106-43-15-11-32(18-38(43)74)59(108-48-24-72(5,76)62(93)28(3)103-48)55-69(100)82-53(70(101)102)37-21-34(86)22-42(88)50(37)36-17-31(10-14-41(36)87)51(66(97)84-55)81-67(98)52(33)80-65(96)40(23-47(75)89)79-68(54)99/h8-15,17-22,27-29,39-40,46,48-49,51-59,61-63,71,78,85-88,90-94H,16,23-26,76-77H2,1-7H3,(H2,75,89)(H,79,99)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,101,102)/t28-,29-,39+,40-,46+,48+,49+,51-,52-,53?,54-,55-,56+,57-,58+,59+,61+,62-,63-,71-,72+,73+/m1/s1
InChIKey BURNGCVAUVZERJ-KIQACBBASA-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@](C5)(N)C)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 A (CHEBI:224801) 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-48-[(2R,3S,4S,5S,6S)-3-[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5-chloro-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
78443252 ChemSpider
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