CHEBI:199683 - Actinomycin Y4

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Actinomycin Y4
ChEBI ID CHEBI:199683
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C61H84N12O19
Net Charge 0
Average Mass 1289.408
Monoisotopic Mass 1288.59757
InChI InChI=1S/C61H84N12O19/c1-24(2)41-57(85)72-20-32(74)19-34(72)56(84)68(12)21-37(77)70(14)30(10)52(80)67-45(55(83)64-41)36(76)23-90-60(88)39-40(62)49(79)29(9)51-46(39)63-44-33(17-16-27(7)50(44)92-51)53(81)66-43-31(11)91-61(89)47(26(5)6)71(15)38(78)22-69(13)59(87)48-35(75)18-28(8)73(48)58(86)42(25(3)4)65-54(43)82/h16-17,24-26,28,30-32,34-36,41-43,45,47-48,74-76H,18-23,62H2,1-15H3,(H,64,83)(H,65,82)(H,66,81)(H,67,80)/t28-,30-,31+,32?,34-,35-,36-,41+,42+,43-,45-,47-,48-/m0/s1
InChIKey ALFZBUIMXFZLFM-HEZGMAGOSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)C2=C3N=C4C(=C(C(=O)C(=C4C(=O)OC[C@H](O)[C@@H]5NC(=O)[C@@H](N(C(=O)CN(C)C([C@H]6N(C([C@H](NC5=O)C(C)C)=O)CC(O)C6)=O)C)C)N)C)OC3=C(C)C=C2)C(=O)N[C@@H](C(=O)N7[C@@H](C)C[C@@H]([C@H]7C(N(CC(N([C@H]1C(C)C)C)=O)C)=O)O)C(C)C)C
Metabolite of Species Details
Streptomycesspecies (NCBI:txid1931) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Actinomycin Y4 (CHEBI:199683) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(2R)-2-hydroxy-2-[(3R,6S,9S,15S)-17-hydroxy-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6S,7R,10S,16S,17S,19S)-17-hydroxy-7,11,14,19-tetramethyl-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]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate
Manual Xref Database
78436530 ChemSpider
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