Structure Database (LMSD)

Common Name
Hydratopyrrhoxanthinol
Systematic Name
(3S,5R,6R,3'R)-3,5,6,3'-Tetrahydroxy-7',8'-didehydro-5,6-dihydro-12',13',20'-trinor-β,β-caroten-19,11-olide
Synonyms
LM ID
LMPR01070871
Formula
C37H48O6
Exact Mass
Calculate m/z
588.34509
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Gyrodinium dorsum (#160607)
Dinophyceae (#2864)
Carotenoids of the Dinophyceae,
Phytochemistry, 1974

String Representations

InChiKey (Click to copy)
NKLWCOIOKXMOKC-OCOPTUJHSA-N
InChi (Click to copy)
InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37-/m1/s1
SMILES (Click to copy)
C1C(C)(C)[C@](O)(C=CC2C(=O)O/C(=C\C(\C)=C\C=C\C=C\C=C(\C#CC3=C(C)C[C@@H](O)CC3(C)C)/C)/C=2)[C@](C)(O)C[C@H]1O

Other Databases

PubChem CID
134752613
Carotenoid ID
CA00577

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 635.28
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 7.22
Molar Refractivity 173.33

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Created at
17th Nov 2021
Updated at
20th Dec 2021