RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135442
RefMet name	N-Tryptophanyl-35-aminobacteriohopane-32,33,34-triol
Systematic name	N-[7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]-2-amino-3-(1H-indol-3-yl)propanamide
Synonyms	PubChem Synonyms
Exact mass	731.560107 (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	C46H73N3O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	29163 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C46H73N3O4/c1-28(13-14-35(50)40(52)36(51)27-49-41(53)33(47)25-29-26-48-34-12-9-8-11-31(29)34)30-17-22-43(4)32(30)18-23-45 (6)38(43)15-16-39-44(5)21-10-20-42(2,3)37(44)19-24-46(39,45)7/h8-9,11-12,26,28,30,32-33,35-40,48,50-52H,10,13-25,27,47H2,1-7H3,(H, 49,53)/t28?,30?,32?,33?,35?,36?,37?,38?,39?,40?,43-,44-,45+,46+/m0/s1
InChIKey	XTJANJPNCSBRIB-XYDBGSQQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(CCC(C(C(CNC(=O)C(Cc1c[nH]c2ccccc12)N)O)O)O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Hopanoids
Sub Class	Hopanoids
Distribution of N-Tryptophanyl-35-aminobacteriohopane-32,33,34-triol 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 N-Tryptophanyl-35-aminobacteriohopane-32,33,34-triol
External Links
Pubchem CID	42608323
LIPID MAPS	LMPR04000016
ChEBI ID	166664
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)