CHEBI:211226 - Actinomycin X0delta

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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 X0delta
ChEBI ID CHEBI:211226
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C62H86N12O17
Net Charge 0
Average Mass 1271.437
Monoisotopic Mass 1270.62339
InChI InChI=1S/C62H86N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-34,36-37,42-45,48-49,75H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t32-,33-,34+,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
InChIKey NHBSPDCGDJCFKE-XHQLAZNSSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)C2=C(N)C(=O)C(C)=C3C2=NC4=C(C(=CC=C4C(=O)N[C@@H]5C(=O)N[C@@H](C(=O)N6[C@H](C(=O)N(C)CC(N([C@H](C(O[C@@H]5C)=O)C(C)C)C)=O)CCC6)C(C)C)C)O3)C(=O)N[C@@H](C(=O)N7C[C@H](C[C@H]7C(N(CC(N([C@H]1C(C)C)C)=O)C)=O)O)C(C)C)C
Metabolite of Species Details
Actinomycesspecies (NCBI:txid29317) See: DOI
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 X0delta (CHEBI:211226) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-amino-1-N-[(3R,6S,7R,10S,16S,18S)-18-hydroxy-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]-4,6-dimethyl-3-oxo-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]phenoxazine-1,9-dicarboxamide
Manual Xref Database
57261151 ChemSpider
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