Viriplanin A (CHEBI:222429)

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CHEBI:222429 - Viriplanin A

ChEBI ID	CHEBI:222429
ChEBI Name	Viriplanin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C80H111N3O34
Net Charge	0
Average Mass	1658.755
Monoisotopic Mass	1657.70490
SMILES	COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC2CC(O)C(OC4CC(O)C(OC5CC(C)(N=O)C(OC6CC(OC)C(OC(=O)/C(C)=C/C(=O)O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)C[C@H]1C[C@H](N(C)C)[C@H](OC3CC(O)C(OC4CC(C)(N=O)C(OC5CC(O)C(O)C(C)O5)C(C)O4)C(C)O3)[C@]2(C)O1
InChI	InChI=1S/C80H111N3O34/c1-30(17-51(89)90)75(95)116-71-35(6)106-56(26-49(71)100-15)114-73-37(8)108-58(29-78(73,10)82-99)111-69-33(4)104-53(24-47(69)87)110-68-32(3)103-52(23-46(68)86)109-50-27-79(11,97)63(76(96)101-16)40-20-41-61(66(93)59(40)50)67(94)62-44(84)21-42-39(60(62)65(41)92)18-38-19-43(83(13)14)74(80(42,12)117-38)115-55-25-48(88)70(34(5)105-55)112-57-28-77(9,81-98)72(36(7)107-57)113-54-22-45(85)64(91)31(2)102-54/h17,20-21,31-38,43,45-50,52-58,63-64,68-74,84-88,91,93,97H,18-19,22-29H2,1-16H3,(H,89,90)/b30-17+/t31?,32?,33?,34?,35?,36?,37?,38-,43-,45?,46?,47?,48?,49?,50-,52?,53?,54?,55?,56?,57?,58?,63-,64?,68?,69?,70?,71?,72?,73?,74-,77?,78?,79+,80+/m0/s1
InChIKey	BYKZIESBUJUBPO-DQCTYACXSA-N

Species of Metabolite	Component	Source	Comments
Actinoplanes (ncbitaxon:1865)	-	PubMed (3023268)

Roles Classification

Biological Role:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	Viriplanin A (CHEBI:222429) is a anthracycline (CHEBI:48120)

IUPAC Name
(E)-4-[6-[6-[6-[6-[[(1R,10S,12R,13R,21S,23S,24S)-24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrosooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12-trihydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrosooxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methyl-4-oxobut-2-enoic acid

IUPAC Name

(E)-4-[6-[6-[6-[6-[[(1R,10S,12R,13R,21S,23S,24S)-24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrosooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12-trihydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrosooxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methyl-4-oxobut-2-enoic acid

Manual Xrefs	Databases
4572740	ChemSpider