RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156046
RefMet name	Neocarzinostatin chromophore
Systematic name	[(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl]2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
Synonyms	PubChem Synonyms
Exact mass	659.200276 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C35H33NO12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51962 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21 (18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30 -,31-,33-,35+/m1/s1
InChIKey	QZGIWPZCWHMVQL-UIYAJPBUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]1C=C2C#C[C@]3([C@@H](C#C/C=C\2/[C@H]1O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)NC)O3)[C@H]1COC(=O)O1)O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Distribution of Neocarzinostatin chromophore in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Neocarzinostatin chromophore
External Links
Pubchem CID	447545
ChEBI ID	29655
KEGG ID	C12049
HMDB ID	HMDB0255490
NPAtlas DB	NP020312
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)