LIPID MAPS

Structure Database (LMSD)

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Common Name

Gracillin

Systematic Name

3-O-(Glcb1-3(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3β-ol

Synonyms

(25R)-spirost-5-en-3beta-ol 3-O-alpha-L-rhamnopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-3)]-beta-D-glucopyranoside

LM ID

LMST01080057

Formula

C₄₅H₇₂O₁₇

Exact Mass

Calculate m/z

884.476955

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YQEMAEKYNNOCBY-IEMDQPGHSA-N

InChi (Click to copy)

InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/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]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3[C@@H]([C@]4(OC[C@H](C)CC4)O[C@H]3C[C@@]21[H])C)[H]