α-tomatine
Chemical Formula:
C50H83NO21
Molecular Weight:
1034.2 Daltons
Monoisotopic Mass:
1033.5457587336 Daltons
SMILES:
CC%10(CCC1(O[CH]9([CH](C(C)1)C8(C)([CH]([CH]7([CH](C6(C)([CH](CC(OC5(OC(CO)C(OC4(OC(CO)C(O)C(OC2(OCC(O)C(O)C(O)2))C(OC3(OC(CO)C(O)C(O)C(O)3))4))C(O)C(O)5))CC6)CC7))CC8))C9)))(NC%10))
InChI:
1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
InChIKey:
Synonyms
- tomatine
- lycopersicin
Databases
MetaCyc:
CPD-17696
ChemSpider:
26536
KEGG:
C10827
PubChem (CID):
28523
Wikipedia:
Tomatine
ChEBI:
9630
Seed:
cpd07713
HMDB:
HMDB34103
MetaNetX:
MNXM87442