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CHEBI:227300 - Colubricidin A

ChEBI IDCHEBI:227300
ChEBI NameColubricidin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC96H154Cl3N5O42
Net Charge0
Average Mass2156.640
Monoisotopic Mass2153.91340
SMILESCC1CCC(O)CC(O)CC(O)C/C=C\C(=O)OC(C(C)C(O)C(C)C(O)C(C)C(C)O[C@H]2C[C@@H](OC(=O)c3cc[n+]([O-])c(C(=O)O)c3N)[C@H](NC(=O)c3c(Cl)c(Cl)c(Cl)n3C)[C@@H](C)O2)C(C)C2OC2C(O)CCCC(O)C(C)C(O)CC(O)C(C)[C@@H]2C[C@H](O)[C@@H](O)[C@@](O)(CC1O[C@@H]1[C@@H](O)[C@H](O[C@@H]3[C@@H](O[C@H]4C[C@@H](O)[C@H](N)[C@@H](C)O4)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H]4O)[C@@H](C)O[C@H]3O)O[C@H](C)[C@H]1O)O2
WURCSWURCS=2.0/4,6,5/[a2122m-1b_1-5][ad122m-1b_1-5_3*OC(CCCNCC$4/7)O(/6)CO/11=O(/5)N/3=O_4*NC(CCCCN$4/8)C(/7)Cl(/6)Cl(/5)Cl/3=O][ad122m-1b_1-5_4*N][ad122m-1b_1-5]/1-1-2-3-1-4/a2-b1_a3-d1_a4-e1_b3n2-c1n1*1OC^XC^XC^XC^XC^XC^XC^XC^XC^XC^XC^XCCCC^XC^XC^XCC^XC^XC^SOC^RCC^XO*2/27C^XCCC^XCC^XCC^XCC=^ZCCO$9/41=O/37O/35O/33O/30C/25C^RC^SC$23/49O/48O/25O/22C/21O/19O/18C/17O/13O/12O$11/10C/8C/7O/6C/5O/4C/3C_e3-f1
InChIInChI=1S/C96H154Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-80(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(139-92(127)51-24-25-104(130)72(69(51)101)91(125)126)70(43(10)133-65)102-90(124)71-66(97)67(98)89(99)103(71)15)40(7)81-83(143-81)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(123)96(129,146-59)33-61(34)138-84-76(119)45(12)137-95(78(84)121)145-87-86(142-63-30-56(112)68(100)42(9)132-63)82(47(14)135-93(87)128)144-94-79(122)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,73-88,93-95,105-114,116-123,128-129H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,124)(H,125,126)/b21-16-/t34?,35?,36?,37?,38?,39?,40?,41?,42-,43-,44-,45-,46-,47-,48?,49?,50?,52?,53?,54?,55?,56-,57-,58+,59+,60-,61?,63+,64+,65-,68-,70-,73?,74?,75-,76-,77-,78-,79-,80?,81?,82-,83?,84+,85+,86+,87-,88-,93-,94+,95+,96-/m1/s1
InChIKeyZFZPBUDXKXGHLD-ZEKTZXDISA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - DOI (10.1016/s0040-4039(99)01968-1)
ChEBI Ontology
Outgoing Relation(s)
Colubricidin A (CHEBI:227300) is a oligosaccharide (CHEBI:50699)
Manual XrefsDatabases
78445553ChemSpider