Structure Database (LMSD)

Common Name
Anhydromicromonal
Systematic Name
(3R,6'S)-3-Hydroxy-2',3'-didehydro-7',8'-dihydro-β,ε-caroten-19'-al
Synonyms
LM ID
LMPR01070928
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
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
Mantoniella squamata (#13608)
Mamiellophyceae (#1035538)
Additional carotenoid prototype representatives and a general chemosystematic evaluation of carotenoids in prasinophyceae (chlorophyta),
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
FXJMSBSQWHKYLZ-CKTNFUTISA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-30(17-12-18-32(3)22-24-38-34(5)27-36(42)28-40(38,8)9)15-10-11-16-31(2)19-13-21-35(29-41)23-25-37-33(4)20-14-26-39(37,6)7/h10-22,24,26,29,36-37,42H,23,25,27-28H2,1-9H3/b11-10+,17-12+,19-13+,24-22+,30-15+,31-16+,32-18+,35-21-/t36-,37+/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C=O)/CC[C@H]2C(C)=CC=CC2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
21773679
Carotenoid ID
CA00633

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 661.74
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.90
Molar Refractivity 183.61

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Created at
17th Nov 2021
Updated at
5th Jan 2022