Structure Database (LMSD)

Common Name
6'-Hydroxysiphonaxanthin dodecenoate
Systematic Name
(3R,3'R)-19-(trans-Dodec-2-enoyloxy)-3,3',6'-trihydroxy-7,8-dihydro-β,ε-caroten-8-one
Synonyms
LM ID
LMPR01070953
Formula
C52H76O6
Exact Mass
Calculate m/z
796.56419
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
Polyblepharides amylifera (#1486889)
Pyramimonadophyceae (#2704063)
Additional carotenoid prototype representatives and a general chemosystematic evaluation of carotenoids in prasinophyceae (chlorophyta),
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
YBRKDGDMFQLLGO-UZDZDAFBSA-N
InChi (Click to copy)
InChI=1S/C52H76O6/c1-11-12-13-14-15-16-17-18-19-30-49(56)58-38-44(48(55)35-47-42(5)33-45(53)36-50(47,7)8)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-52(57)43(6)34-46(54)37-51(52,9)10/h19-32,34,45-46,53-54,57H,11-18,33,35-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,52?/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(CC(=O)/C(/COC(=O)/C=C/CCCCCCCCC)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2(O)C(C)=C[C@H](O)CC2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
163057420
Carotenoid ID
CA00668

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 2
Aromatic Rings
Rotatable Bonds 23
Van der Waals Molecular Volume 901.86
Topological Polar Surface Area 104.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 13.29
Molar Refractivity 245.11

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