LIPID MAPS

Structure Database (LMSD)

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Common Name

Apoanagallosaponin IV

Systematic Name

3-O-β-d-glucopyranosyl-(1-2)-[β-d-xylopyranosyl-(1-2)-β-d-glucopyranosyl-(1-4)]-α-l-arabinopyranosyl-16α-acetoxy-3β,22α,28-trihydroxyolean-12-ene

Synonyms

LM ID

LMPR0106150057

Formula

C₅₄H₈₈O₂₃

Exact Mass

Calculate m/z

1104.571645

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Polycarpaea (#431020)

Magnoliopsida (#3398)

Arenarosides A-G, Polyhydroxylated Oleanane-Type Saponins from Polycarpaea arenaria and their Cytotoxic and Antiangiogenic Activities.,
J Nat Prod, 2021

Pubmed ID: 33459007

String Representations

InChiKey (Click to copy)

JKSHSWIFXSFAEK-PWSASYGWSA-N

InChi (Click to copy)

InChI=1S/C54H88O23/c1-23(58)71-34-17-53(8)24(25-15-49(2,3)16-32(60)54(25,34)22-57)9-10-31-51(6)13-12-33(50(4,5)30(51)11-14-52(31,53)7)75-47-43(77-46-42(68)39(65)36(62)27(18-55)72-46)38(64)29(21-70-47)74-48-44(40(66)37(63)28(19-56)73-48)76-45-41(67)35(61)26(59)20-69-45/h9,25-48,55-57,59-68H,10-22H2,1-8H3/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53+,54+/m0/s1

SMILES (Click to copy)

C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)C[C@@H](OC(C)=O)[C@]3(CO)[C@@]2([H])CC(C)(C)C[C@@H]3O)C(C)(C)[C@@H](O[C@@H]2OC[C@H](O[C@H]3[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](O)[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1