EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224801 - Orienticin A

ChEBI IDCHEBI:224801
ChEBI NameOrienticin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC73H89ClN10O26
Net Charge0
Average Mass1558.012
Monoisotopic Mass1556.56380
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@@H](C)O2)Oc2ccc(cc2)[C@@H]1O
InChIInChI=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
InChIKeyBURNGCVAUVZERJ-KIQACBBASA-N
Species of MetaboliteComponentSourceComments
Nocardia (ncbitaxon:1817) - PubMed (3403380)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78443252ChemSpider