RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139057
RefMet name	Precorrin-2
Systematic name	3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8-dimethyl-2,7,15,21,23,24-hexahydroporphyrin-2-yl]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	864.306532 (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	C42H48N4O16	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52552 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(1 2-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,4 8)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1
InChIKey	OQIIYZQTTMKFAU-ZNLOQLQNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]1(CC(=O)O)[C@H](CCC(=O)O)/C/2=C/c3c(CC(=O)O)c(CCC(=O)O)c(Cc4c(CCC(=O)O)c(CC(=O)O)c(/C=C\5/[C@@](C)(CC(=O)O)[C@H](CCC(=O)O)C(=N5)/C=C/1\N2)[nH]4)[nH]3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Tetrapyrroles
Sub Class	Tetrapyrroles
Distribution of Precorrin-2 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 Precorrin-2
External Links
Pubchem CID	5280516
ChEBI ID	50602
KEGG ID	C02463
HMDB ID	HMDB0304471
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)