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CHEBI:211556 - Actinomycin D2

ChEBI IDCHEBI:211556
ChEBI NameActinomycin D2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC67H94N12O16
Net Charge0
Average Mass1323.557
Monoisotopic Mass1322.69107
SMILESCCCCc1nc2c(C(=O)N[C@@H]3C(=O)N[C@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]3C)c3c(c(C)c2o1)Oc1c(C)ccc(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c1N3
InChIInChI=1S/C67H94N12O16/c1-18-19-24-42-68-51-45(59(83)73-49-38(13)93-67(91)54(34(8)9)77(17)44(81)30-75(15)63(87)41-23-21-28-79(41)65(89)47(32(4)5)71-61(49)85)52-57(36(11)56(51)94-42)95-55-35(10)25-26-39(50(55)69-52)58(82)72-48-37(12)92-66(90)53(33(6)7)76(16)43(80)29-74(14)62(86)40-22-20-27-78(40)64(88)46(31(2)3)70-60(48)84/h25-26,31-34,37-38,40-41,46-49,53-54,69H,18-24,27-30H2,1-17H3,(H,70,84)(H,71,85)(H,72,82)(H,73,83)/t37-,38-,40+,41+,46-,47-,48+,49+,53+,54+/m1/s1
InChIKeyLVUIWVVYJPULHQ-ZXCQBMGPSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1016/j.tet.2018.08.023)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Actinomycin D2 (CHEBI:211556) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-butyl-9,11-dimethyl-4-N,6-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboxamide
Manual XrefsDatabases
78441727ChemSpider