LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

3-O-(Rhaa1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5α-spirostan-3β,6α,23S-triol

Synonyms

(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-alpha-L-rhamnopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside

LM ID

LMST01080069

Formula

C₅₆H₉₂O₂₈

Exact Mass

Calculate m/z

1212.57752

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

BYBHDVRWAIHRJO-RLBRCPCPSA-N

InChi (Click to copy)

InChI=1S/C56H92O28/c1-19-10-33(62)56(74-17-19)20(2)34-29(84-56)13-25-23-12-27(60)26-11-22(6-8-54(26,4)24(23)7-9-55(25,34)5)76-51-43(71)40(68)45(32(16-59)79-51)80-53-48(47(38(66)31(15-58)78-53)82-49-41(69)36(64)28(61)18-73-49)83-52-44(72)46(37(65)30(14-57)77-52)81-50-42(70)39(67)35(63)21(3)75-50/h19-53,57-72H,6-18H2,1-5H3/t19-,20+,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+,51-,52+,53+,54-,55+,56+/m1/s1

SMILES (Click to copy)

O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](O)[C@@H](CO)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](O)[C@@H](CO)O2)[C@@H](CO)O1)[C@@H]1C[C@]2([H])[C@@H](O)C[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6([C@@H](C)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)C[C@H]6O