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CHEBI:211567 - Actinomycin D4

ChEBI IDCHEBI:211567
ChEBI NameActinomycin D4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H84N12O16
Net Charge0
Average Mass1229.400
Monoisotopic Mass1228.61282
SMILESCC1=C2Oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3NC2C(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)=C(N)C1=O
InChIInChI=1S/C60H84N12O16/c1-26(2)41-58(83)72-23-17-19-36(72)57(82)68(13)25-38(74)70(15)47(28(5)6)60(85)87-33(11)43(54(79)64-41)66-52(77)39-40(61)48(75)30(8)50-45(39)63-44-34(21-20-29(7)49(44)88-50)51(76)65-42-32(10)86-59(84)46(27(3)4)69(14)37(73)24-67(12)56(81)35-18-16-22-71(35)55(80)31(9)62-53(42)78/h20-21,26-28,31-33,35-36,41-43,45-47,63H,16-19,22-25,61H2,1-15H3,(H,62,78)(H,64,79)(H,65,76)(H,66,77)/t31-,32-,33-,35+,36+,41-,42+,43+,45?,46+,47+/m1/s1
InChIKeyMLRCNTUUIZEQDS-BGFOEEBISA-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 D4 (CHEBI:211567) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
8-amino-4,6-dimethyl-7-oxo-1-N-[(3R,6S,7R,10S,16S)-3,7,11,14-tetramethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(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]-9a,10-dihydrophenoxazine-1,9-dicarboxamide
Manual XrefsDatabases
78441729ChemSpider