LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Methylprotodioscin

Systematic Name

3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-22-methoxy-(25R)-furost-5-ene-3β,26-diol

Synonyms

3-O-(alpha-l-rhamnopyranosyl-(1-2)-(alpha-L-rhamnopyranosyl-(1-4))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol

LM ID

LMST01070011

Formula

C₅₂H₈₆O₂₂

Exact Mass

Calculate m/z

1062.56108

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

HSSJYSJXBOCKQM-GVTGEURHSA-N

InChi (Click to copy)

InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,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+,51+,52-/m1/s1

SMILES (Click to copy)

[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3[C@@H]([C@](CC[C@@H](C)CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)(OC)O[C@H]3C[C@@]21[H])C)[H]