Structure Database (LMSD)

Common Name
Acinospesigenin A
Systematic Name
Synonyms
LM ID
LMPR0106160001
Formula
C32H50O6
Exact Mass
Calculate m/z
530.36074
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Taraxerane, multiflorane, glutinane and friedelane triterpenoids [PR010616]

References

Taxonomy Information

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

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

Other Databases

PubChem CID
42608289

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
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Updated at
30th Sep 2021