CHEBI:206917 - Neo-actinomycin A

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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 Neo-actinomycin A
ChEBI ID CHEBI:206917
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C66H90N12O18
Net Charge 0
Average Mass 1339.512
Monoisotopic Mass 1338.64960
InChI InChI=1S/C66H90N12O18/c1-29(2)45-63(89)77-25-17-19-38(77)61(87)73(13)27-41(79)75(15)52(31(5)6)65(91)93-35(11)47(59(85)69-45)71-57(83)37-22-21-33(9)54-49(37)68-51-44(50-55(34(10)56(51)96-54)95-40(67-50)23-24-43(81)82)58(84)72-48-36(12)94-66(92)53(32(7)8)76(16)42(80)28-74(14)62(88)39-20-18-26-78(39)64(90)46(30(3)4)70-60(48)86/h21-22,29-32,35-36,38-39,45-48,52-53,68H,17-20,23-28H2,1-16H3,(H,69,85)(H,70,86)(H,71,83)(H,72,84)(H,81,82)/t35-,36-,38+,39+,45-,46-,47+,48+,52+,53+/m1/s1
InChIKey MRGIBJVBGVMVIF-CVIQIBCKSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)C2=C3NC4=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)OC3=C(C)C7=C2N=C(CCC(=O)O)O7)C(=O)N[C@@H](C(=O)N8CCC[C@H]8C(N(CC(N([C@H]1C(C)C)C)=O)C)=O)C(C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 Neo-actinomycin A (CHEBI:206917) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[9,11-dimethyl-4,6-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]carbamoyl]-5H-[1,3]oxazolo[4,5-b]phenoxazin-2-yl]propanoic acid
Manual Xref Database
63002473 ChemSpider
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