Structure Database (LMSD)

Common Name
Aaptopurpurin
Systematic Name
3-Methoxy-β,chi-carotene
Synonyms
LM ID
LMPR01070995
Formula
C41H54O
Exact Mass
Calculate m/z
562.417465
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aaptos aaptos (#253165)
Demospongiae (#6042)
The structure of a new carotenid aaptopurpurin in sea sponge Aaptos aaptos,
NIPPON SUISAN GAKKAISHI, 1986

String Representations

InChiKey (Click to copy)
RHCKURBVJKJSII-CVFYESQASA-N
InChi (Click to copy)
InChI=1S/C41H54O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-27,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,30-16+,31-17+,32-20+,33-21+
SMILES (Click to copy)
C(=C/C1C(C)(C)CC(OC)CC=1C)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=CC=C(C)C(C)=C1C

Other Databases

PubChem CID
171119174
Carotenoid ID
CA00731

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 656.71
Topological Polar Surface Area 9.23
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 12.07
Molar Refractivity 188.30

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022