Structure Database (LMSD)

Common Name
Helenien
Systematic Name
(3R,3'R,6'R)-3,3'-Dihexadecanoyloxy-β,ε-carotene
Synonyms
LM ID
LMPR01070919
Formula
C72H116O4
Exact Mass
Calculate m/z
1044.88736
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/

String Representations

InChiKey (Click to copy)
YHGJHDJZIOYZIR-URPSFYETSA-N
InChi (Click to copy)
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/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@H]2C(C)=C[C@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)=C(C)C[C@H]1OC(=O)CCCCCCCCCCCCCCC

Other Databases

KEGG ID
C08597
CHEBI ID
5636
PubChem CID
5281240
Carotenoid ID
CA00621

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1230.28
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 23.04
Molar Refractivity 333.50

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Created at
17th Nov 2021
Updated at
12th Jul 2023