Structure Database (LMSD)

Common Name
Ximaosarcophytol A
Systematic Name
Synonyms
LM ID
LMPR01040114
Formula
Exact Mass
Calculate m/z
304.24023
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton trocheliophorum (#205097)
Anthozoa (#6101)
Further new cembranoids from the South China Sea soft coral Sarcophyton trocheliophorum.,
Fitoterapia, 2021
Pubmed ID: 33819542

String Representations

InChiKey (Click to copy)
BNIVTRCVVDILPN-ZMDNBJCBSA-N
InChi (Click to copy)
InChI=1S/C20H32O2/c1-16-8-6-10-17(2)12-14-20(22,19(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,14,21-22H,2,6-7,9-10,13,15H2,1,3-5H3/b14-12+,16-8+,18-11+/t20-/m1/s1
SMILES (Click to copy)
C1[C@@](C(O)(C)C)(O)CCC(C)=CCCC(C)=CCCC(=C)C=1

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 349.22
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.42
Molar Refractivity 95.77

Admin

Created at
12th Apr 2021
Updated at
12th Apr 2021