Structure Database (LMSD)

Common Name
3-Hydroxy-beta-zeacarotene/ 3-OH-beta-Zeacarotene
Systematic Name
Synonyms
LM ID
LMPR01070117
Formula
C40H58O
Exact Mass
Calculate m/z
554.448765
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]

String Representations

InChiKey (Click to copy)
NDQJOTBVTPZBKX-KVAFJYRMSA-N
InChi (Click to copy)
InChI=1S/C40H58O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14,16-19,21-24,26-28,38,41H,13,15,20,25,29-30H2,1-10H3/b12-11+,21-14+,22-16+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
SMILES (Click to copy)
C/C(=C\CC/C(=C/CC/C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/C1=C(C[C@@H](O)CC1(C)C)C)\C)/C)/C)/C

Other Databases

LIPIDBANK ID
VCA1035
PubChem CID
16061250
Carotenoid ID
CA00201

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 667.95
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 12.25
Molar Refractivity 185.48

Admin

Created at
-
Updated at
-