Structure Database (LMSD)

Common Name
Anhydromicromonol
Systematic Name
(3R,6'S)-2',3'-Didehydro-7',8'-dihydro-β,ε-carotene-3,19'-diol
Synonyms
LM ID
LMPR01070906
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
Status
Curated
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)
KVKOPGJGOPHXFQ-CKTNFUTISA-N
InChi (Click to copy)
InChI=1S/C40H56O2/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/h10-22,24,26,36-37,41-42H,23,25,27-29H2,1-9H3/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(\CO)/CC[C@H]2C(C)=CC=CC2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
21773680
Carotenoid ID
CA00616

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 664.38
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.98
Molar Refractivity 185.13

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Created at
17th Nov 2021
Updated at
22nd Dec 2021