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Structure Database (LMSD)

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Common Name

Parispolyside H

Systematic Name

3β-O-β-D-glucopyranosyl-(1-3)-[α-L-rhamnopyranosyl-(1-2)]-β-D-glucopyranosyl-(25R)-homo-aro-cholest-5-ene-26-O-β-D-glucopyranoside

Synonyms

LM ID

LMST01170001

Formula

C₅₃H₈₂O₂₁

Exact Mass

Calculate m/z

1054.534865

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GLQFCYNOYUKAPU-SWZHKOPDSA-N

InChi (Click to copy)

InChI=1S/C53H82O21/c1-22(21-67-48-43(64)41(62)37(58)32(18-54)70-48)6-7-25-8-9-26-16-31-29-11-10-27-17-28(12-14-52(27,4)30(29)13-15-53(31,5)35(26)23(25)2)69-51-47(74-49-44(65)40(61)36(57)24(3)68-49)46(39(60)34(20-56)72-51)73-50-45(66)42(63)38(59)33(19-55)71-50/h8-10,22,24,28-34,36-51,54-66H,6-7,11-21H2,1-5H3/t22-,24+,28+,29-,30+,31+,32-,33-,34-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+/m1/s1

SMILES (Click to copy)

C1C[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](O)[C@@H](CO)O2)CC2=CC[C@@]3([H])[C@]4([H])CC5C=CC(CC[C@H](CO[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C)=C(C)C=5[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Paris polyphylla var. chinensis (#221254)

Magnoliopsida (#3398)

A new homo-aro-cholestane glycoside from the rhizome of Paris polyphylla var. chinensis.,
J Asian Nat Prod Res, 2020

Pubmed ID: 33225748

Other Databases

PubChem CID

171120931

Calculated Physicochemical Properties

Heavy Atoms 74

Rings 9

Aromatic Rings 1

Rotatable Bonds 15

Van der Waals Molecular Volume 977.35

Topological Polar Surface Area 345.11

Hydrogen Bond Donors 13

Hydrogen Bond Acceptors 21

logP 5.37

Molar Refractivity 269.01

Admin

Created at

30th Nov 2020

Updated at