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CHEBI:219938 - A-40926 PA

ChEBI IDCHEBI:219938
ChEBI NameA-40926 PA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC84H88Cl2N8O30
Net Charge0
Average Mass1760.560
Monoisotopic Mass1758.49834
SMILESCCCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C84H88Cl2N8O30/c1-4-5-6-7-8-9-10-11-12-57(100)89-66-69(103)71(105)74(82(115)116)124-83(66)123-73-54-27-39-28-55(73)120-51-22-17-38(25-46(51)85)67(101)65-80(112)93-64(81(113)114)44-29-40(96)30-53(121-84-72(106)70(104)68(102)56(122-84)33-117-34(2)95)58(44)43-24-36(15-20-48(43)97)61(77(109)94-65)90-78(110)62(39)91-79(111)63-45-31-42(32-50(99)59(45)86)119-52-26-37(16-21-49(52)98)60(87-3)76(108)88-47(75(107)92-63)23-35-13-18-41(118-54)19-14-35/h13-22,24-32,47,56,60-72,74,83-84,87,96-99,101-106H,4-12,23,33H2,1-3H3,(H,88,108)(H,89,100)(H,90,110)(H,91,111)(H,92,107)(H,93,112)(H,94,109)(H,113,114)(H,115,116)/t47-,56-,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,74+,83-,84+/m1/s1
InChIKeyCMVFPHOGXNUXOA-QJUPOUOUSA-N
Species of MetaboliteComponentSourceComments
Nonomuraea gerenzanensis (ncbitaxon:93944) - PubMed (2964225)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
A-40926 PA (CHEBI:219938) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(1S,2R,19R,22R,34S,37R,40R,52S)-47-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(1-hydroxyundecylideneamino)oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid
Manual XrefsDatabases
78438714ChemSpider