5-METHYLTETRAHYDROPTEROYLPENTAGLUTAMATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key ATDBTMHOUKTMQI-ZKPAECDESA-N
Smiles CN1C(CNc2ccc(cc2)C(=O)N(C(=O)CC[C@H](N)C(O)=O)[C@](C(CC(O)=O)C(=O)CC[C@H](N)C(O)=O)(C(=O)CC[C@H](N)C(O)=O)C(=O)OC(=O)CC[C@H](N)C(O)=O)CNC3=C1C(=O)N=C(N)N3
InChI
InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,30,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H3,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,30?,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H53N11O18
Molecular Weight 975.36
AlogP -3.55
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 27.0
Polar Surface Area 501.57
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 39555-46-9
NORMAN SUSDAT
CONTENTS