Structure Database (LMSD)

O OH O O OH O
Common Name
(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)
Systematic Name
(2'S)-2'-(2,4-di-O-methyl-α-L-fucosyl)-3',4'-Didehydro-1',2'-dihydro-β,psi-carotene-1'-ol
Synonyms
LM ID
LMPR01070543
Formula
C48H70O6
Exact Mass
Calculate m/z
742.51724
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BLYISYDKTSMYSK-GKZFAFHHSA-N
InChi (Click to copy)
InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/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)/C=C/C=C(\C)/C=C/[C@H](O[C@H]2[C@@H](OC)[C@H](O)[C@H](OC)[C@H](C)O2)C(C)(O)C)=C(C)CC1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Fragilaria (#33644)
Fragilariophyceae (#33853)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

KEGG ID
C15935
CHEBI ID
80189
PubChem CID
23724609
Carotenoid ID
CA01057

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 2
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 835.30
Topological Polar Surface Area 79.45
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 12.88
Molar Refractivity 230.65

Admin

Created at
17th Nov 2021
Updated at
26th Nov 2021