Neo-actinomycin A (CHEBI:206917)

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CHEBI:206917 - Neo-actinomycin A

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ChEBI ID	CHEBI:206917
ChEBI Name	Neo-actinomycin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C66H90N12O18
Net Charge	0
Average Mass	1339.512
Monoisotopic Mass	1338.64960
SMILES	Cc1ccc(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)c2c1Oc1c(c(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)c3nc(CCC(=O)O)oc3c1C)N2
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

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (28620204)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
63002473	ChemSpider