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Structure Database (LMSD)

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Common Name

Tigogenin 3-O-alpha-L-rhamnopyranosyl(1->3)-beta-D -glalactopyranosyll(1->2)-Beta-D-glucopyranoside

Systematic Name

(25R)-5α-spirostan-3β-yl-α-L-rhamnopyranosyl(1->3)-β-D -glalactopyranosyll(1->2)-β-D-glucopyranoside

Synonyms

LM ID

LMST01080111

Formula

C₄₅H₇₄O₁₇

Exact Mass

Calculate m/z

886.492605

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Agave (#39509)

Magnoliopsida (#3398)

Structural characterization of three cytotoxic steroidal saponins from the leaves of Agave desmetiana hort.,
Phytochemistry, 2021

Pubmed ID: 34942559

String Representations

InChiKey (Click to copy)

GVSGITAPQDRRJB-QOAJGUSZSA-N

InChi (Click to copy)

InChI=1S/C45H74O17/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(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h19-42,46-54H,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-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O)[C@@H](CO)O2)C1)CC[C@@H](C)CO6)C