Structure Database (LMSD)

Common Name
Pandaroside D
Systematic Name
3β-[β-glucopyranosyloxyuronic acid]-16-hydroxy-5α,14β-cholest-16-ene-15,23-dione
Synonyms
LM ID
LMST05050006
Formula
C33H50O10
Exact Mass
Calculate m/z
606.3404
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pandaros acanthifolium (#458511)
Demospongiae (#6042)
Steroidal glycosides from the marine sponge Pandaros acanthifolium.,
Steroids, 2009
Pubmed ID: 19541002

String Representations

InChiKey (Click to copy)
CFFDFUDCYHFINU-HSSSCCAZSA-N
InChi (Click to copy)
InChI=1S/C33H50O10/c1-15(2)12-18(34)13-16(3)22-24(35)25(36)23-20-7-6-17-14-19(8-10-32(17,4)21(20)9-11-33(22,23)5)42-31-28(39)26(37)27(38)29(43-31)30(40)41/h15-17,19-21,23,26-29,31,35,37-39H,6-14H2,1-5H3,(H,40,41)/t16-,17+,19+,20-,21+,23+,26+,27+,28-,29+,31-,32+,33-/m1/s1
SMILES (Click to copy)
O=C(O)[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1CC[C@]2([C@](C1)(CC[C@@]1([C@@]2(CC[C@]2([C@@]1(C(C(=C2[C@@H](CC(CC(C)C)=O)C)O)=O)[H])C)[H])[H])[H])C

Other Databases

PubChem CID
44191620

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 595.00
Topological Polar Surface Area 172.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 5.27
Molar Refractivity 157.66

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Created at
-
Updated at
16th Feb 2024