RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200724
RefMet name	dolastatin 12
Systematic name	(2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2-[(2R)-butan-2-yl]-28-ethyl-7,13,16,20,22,22,25,29-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
Synonyms	PubChem Synonyms
Exact mass	954.579005 (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	C49H78N8O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	176063 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WQWNTDPFPVFKKG-BEVUPKPQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)C(C)(C)C(=O)N[C@@H](C)C(=O)N[C@H](CC)[C@H](C)C(=O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Cyclic peptides
Distribution of dolastatin 12 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 dolastatin 12
External Links
Pubchem CID	163115027
ChEBI ID	69192
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)