| 2D Structure | |
| CID | 28523 |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI | 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 |
| InChI Key | REJLGAUYTKNVJM-SGXCCWNXSA-N |
| Canonical SMILES | None |
| Isomeric SMILES | None |
| Molecular Formula | C50H83NO21 |
| Molecular Weight | 1034.2 |
| synonyms | ['Tomatine', 'Lycopersicin', 'alpha-Tomatine', '17406-45-0', "A''-Tomatidine", 'Tomatin', 'Tomatidine, glycoside', 'CHEBI:9630', 'DTXSID5040413', '31U6547O08', 'DTXCID3020413', 'NSC-9223', 'NSC-234440', 'beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-', '(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside', '(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside', 'RefChem:190361', "2-(2-(4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-piperidine)-16-yl)oxyoxan-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol", '241-429-5', "(2S,3R,4S,5S,6R)-2-((2S,3R,4S,5R,6R)-2-((2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-((1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-piperidine)-16-yl)oxyoxan-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol", 'Tomatine from Tomato', 'C50H83NO21', '(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside', 'a-tomatine', '.alpha.-Tomatine', 'HSDB 3558', 'NSC 9223', 'EINECS 241-429-5', 'NSC 234440', 'BRN 0078250', 'AI3-17141', 'UNII-31U6547O08', 'Tomatine; Lycopersicin', 'TOMATINE [HSDB]', 'TOMATINE [MI]', '(3beta,5alpha,22beta,25S)-Spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl)-(1-3))-O-(beta-D-glucopyranosyl-(1-4)-beta-D-Galactopyranoside', '4-27-00-01954 (Beilstein Handbook Reference)', 'SCHEMBL239168', 'CHEMBL525778', 'orb1303749', 'MSK3007', 'HY-N2166', 'Tox21_111530', 'BDBM50480249', 'LMST01150015', 's9444', 'AKOS040756083', 'CCG-270615', 'EBC-616889', 'OT07656', 'beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-', 'MS-31885', 'CAS-17406-45-0', 'CS-0019466', 'NS00025717', 'T3636', 'Q288051', '(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside', '(25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside', '(3?,5?,22?,25S)-Spirosolan-3-yl O-?-D-glucopyranosyl-(1-2)- O-[?-D-xylopyranosyl-(1-3)]-O-?-D-glucopyranosyl-(1-4)-?-D-g alactopyranoside'] |
From Pubchem