Structure Database (LMSD)

Common Name
Acinospesigenin A
Systematic Name
Synonyms
LM ID
LMPR0106160001
Status
Active
Exact Mass
Calculate m/z
530.36074
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JJFCAFYUQNMBBV-PGHFESOESA-N
InChi (Click to copy)
InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22?,23+,24+,25?,28+,29+,30-,31+,32-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C3[C@H](O)C[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C(=O)O)CC=C4[C@]3(C)CCC2[C@@](CO)(C)[C@H]1OC(=O)C

References

Reference
Nat. Prod. Rep., 2005, 22, 487-503.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phytolacca acinosa (#3528)
Magnoliopsida (#3398)
Triterpenoids.,
Nat Prod Rep, 2005
Pubmed ID: 16047047

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 545.18
Topological Polar Surface Area 104.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.61
Molar Refractivity 146.54

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Created at
-
Updated at
30th Sep 2021