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valrubicin

Properties

Image

Occurences in reactions

MNX_ID

MNXM162059

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₄H₃₆F₃NO₁₃

charge

mass

723.21387

reference

chebi:135876

InChIKey

ZOCKGBMQLCSHFP-KQRAQHLDSA-N

InChI

InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1

SMILES

CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:135876 chebi:135876	valrubicin AD-32 N-Trifluoroacetyladriamycin 14-valerate N-Trifluoroacetyldoxorubicin 14-valerate valstar
kegg.drug:D02697 keggD:D02697	Valrubicin (USP/INN) Valstar (TN)
hmdb:HMDB0014529	Valrubicin 2,2,2-Trifluoro-N-(3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-[2-(pentanoyloxy)acetyl]-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl)ethanimidate 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate AD 32 AD-32 Antibiotic ad 32 N-Trifluoroacetyladriamycin 14-valerate Paladin brand OF valrubicin Valstar Valtaxin valrubicin
hmdb:HMDB14529 keggD:M_D02697	secondary/obsolete/fantasy identifier