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Structure Database (LMSD)

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Common Name

Tigogenin 3-O-alpha-L-rhamnopyranosyl(1->4)-beta-D-galactopyranosyl(1->3) -beta-D-xylopyranosyl(1->2)] -beta-D-glucopyranoside

Systematic Name

(25R)-5α-spirostan-3β-yl-α-L-rhamnopyranosyl(1->4)-β-D-galactopyranosyl(1->3) -β-D-xylopyranosyl(1->2)] -β-D-glucopyranoside

Synonyms

LM ID

LMST01080112

Formula

C₅₀H₈₂O₂₁

Exact Mass

Calculate m/z

1018.534865

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)

XNNRMKPPWPALPP-ULTMKUKJSA-N

InChi (Click to copy)

InChI=1S/C50H82O21/c1-20-8-13-50(63-18-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)65-47-43(70-44-38(59)34(55)28(53)19-62-44)42(35(56)30(16-51)66-47)69-46-40(61)37(58)41(31(17-52)67-46)68-45-39(60)36(57)33(54)22(3)64-45/h20-47,51-61H,6-19H2,1-5H3/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-/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)CO3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](CO)O3)[C@H](O)[C@@H](CO)O2)C1)CC[C@@H](C)CO6)C