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Showing metabocard for anhydroretinol (HMDB0062447)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:25:53 UTC
Update Date2022-03-07 03:17:54 UTC
HMDB IDHMDB0062447
Secondary Accession Numbers
  • HMDB62447
Metabolite Identification
Common Nameanhydroretinol
Descriptionanhydroretinol, also known as anhydrovitamin a, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. anhydroretinol is possibly neutral.
Structure
Data?1563866313
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062447 (anhydroretinol)


  Mrv0541 05041400022D          

 25 25  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18  4  1  0  0  0  0
 18 12  2  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062447 (anhydroretinol)

HMDB0062447
     RDKit          3D
anhydroretinol
 48 48  0  0  0  0  0  0  0  0999 V2000
    7.9313   -0.6861    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -0.7928    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.4206    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    0.1110   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129   -0.5561    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -0.1724   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.2822    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.1043   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    0.6273   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -0.0046   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.3667   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.2505   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    0.6552   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.7271   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221    0.9549   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240    0.8737    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.3545    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.2810    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.7331    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    0.6100    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110   -0.9979    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482   -0.3214   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   -1.1879    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.0410   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -0.4823   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    1.1659   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774   -0.9442    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    0.2216   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -0.6774    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    1.6851   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0423   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    0.4959   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -0.3951    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.7725   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    0.6034   -3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    1.7497   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -0.0714   -3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.2554   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833    0.7154    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    1.7523    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -1.2779    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   -0.4526    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -2.4425    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -1.9713    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -1.9067    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.0698    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    1.1302    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.4308    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 12  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END
Download

3D SDF for HMDB0062447 (anhydroretinol)


  Mrv0541 05041400022D          

 25 25  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18  4  1  0  0  0  0
 18 12  2  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062447

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]/C(=C(/[H])\C(\C)=C(/[H])\C(\[H])=C1\C(C)=CCCC1(C)C)/C(/[H])=C(\C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-

> <INCHI_KEY>
FWNRILWHNGFAIN-OYUWDNMLSA-N

> <FORMULA>
C20H28

> <MOLECULAR_WEIGHT>
268.4363

> <EXACT_MASS>
268.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.87919505022553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
5.670876343333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.1928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062447 (anhydroretinol)

HMDB0062447
     RDKit          3D
anhydroretinol
 48 48  0  0  0  0  0  0  0  0999 V2000
    7.9313   -0.6861    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -0.7928    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.4206    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    0.1110   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129   -0.5561    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -0.1724   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.2822    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.1043   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    0.6273   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -0.0046   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.3667   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.2505   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    0.6552   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.7271   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221    0.9549   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240    0.8737    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.3545    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.2810    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.7331    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    0.6100    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110   -0.9979    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482   -0.3214   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   -1.1879    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.0410   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -0.4823   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    1.1659   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774   -0.9442    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    0.2216   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -0.6774    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    1.6851   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.0423   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    0.4959   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -0.3951    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.7725   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    0.6034   -3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    1.7497   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -0.0714   -3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.2554   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833    0.7154    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    1.7523    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -1.2779    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   -0.4526    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -2.4425    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -1.9713    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -1.9067    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.0698    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    1.1302    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.4308    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 12  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END
Download

PDB for HMDB0062447 (anhydroretinol)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   20                                                            
CONECT    6   20                                                            
CONECT    7    1   16                                                       
CONECT    8   10   11   21                                                  
CONECT    9   12   15                                                       
CONECT   10    8   16   22                                                  
CONECT   11    8   17   23                                                  
CONECT   12    9   18                                                       
CONECT   13   14   17   24                                                  
CONECT   14   13   19   25                                                  
CONECT   15    9   20                                                       
CONECT   16    2    7   10                                                  
CONECT   17    3   11   13                                                  
CONECT   18    4   12   19                                                  
CONECT   19   14   18   20                                                  
CONECT   20    5    6   15   19                                             
CONECT   21    8                                                            
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END
Download

3D PDB for HMDB0062447 (anhydroretinol)

COMPND    HMDB0062447
HETATM    1  C1  UNL     1       7.931  -0.686   0.778  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.703  -0.793   1.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.560  -0.421   0.350  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.777   0.111  -1.019  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.313  -0.556   0.817  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.196  -0.172  -0.026  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.945  -0.282   0.374  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.851   0.104  -0.480  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.037   0.627  -1.835  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.428  -0.005  -0.071  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.563   0.367  -0.880  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.813   0.250  -0.460  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.927   0.655  -1.353  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.701   0.727  -2.815  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.122   0.955  -0.882  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.324   0.874   0.593  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.593  -0.354   1.088  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.095  -0.281   0.888  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.617  -1.733   1.038  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.525   0.610   1.968  1.00  0.00           C  
HETATM   21  H1  UNL     1       8.711  -0.998   1.477  1.00  0.00           H  
HETATM   22  H2  UNL     1       8.248  -0.321  -0.156  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.452  -1.188   2.173  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.797   0.041  -1.355  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.169  -0.482  -1.761  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.430   1.166  -1.087  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.177  -0.944   1.801  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.435   0.222  -1.018  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.798  -0.677   1.375  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.651   1.685  -1.933  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.317   0.042  -2.490  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.006   0.496  -2.299  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.535  -0.395   0.925  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.455   0.772  -1.898  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.607   0.603  -3.405  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.292   1.750  -3.042  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.988  -0.071  -3.139  1.00  0.00           H  
HETATM   38  H18 UNL     1      -5.962   1.255  -1.487  1.00  0.00           H  
HETATM   39  H19 UNL     1      -6.383   0.715   0.784  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.876   1.752   1.060  1.00  0.00           H  
HETATM   41  H21 UNL     1      -4.949  -1.278   0.601  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.829  -0.453   2.169  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.499  -2.442   1.033  1.00  0.00           H  
HETATM   44  H24 UNL     1      -2.084  -1.971   0.086  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.045  -1.907   1.948  1.00  0.00           H  
HETATM   46  H26 UNL     1      -1.981   0.070   2.754  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.381   1.130   2.469  1.00  0.00           H  
HETATM   48  H28 UNL     1      -1.930   1.431   1.509  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    5    5
CONECT    4   24   25   26
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9   10   10
CONECT    9   30   31   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   18
CONECT   13   14   15   15
CONECT   14   35   36   37
CONECT   15   16   38
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   20
CONECT   19   43   44   45
CONECT   20   46   47   48
END
Download

SMILES for HMDB0062447 (anhydroretinol)

[H]/C(=C(/[H])\C(\C)=C(/[H])\C(\[H])=C1\C(C)=CCCC1(C)C)/C(/[H])=C(\C)C=C
Download

INCHI for HMDB0062447 (anhydroretinol)

InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Anhydrovitamin aHMDB
trans-Anhydrovitamin aHMDB
AnhydroretinolMeSH
Chemical FormulaC20H28
Average Molecular Weight268.4363
Monoisotopic Molecular Weight268.219100896
IUPAC Name(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
Traditional Name(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
CAS Registry NumberNot Available
SMILES
[H]/C(=C(/[H])\C(\C)=C(/[H])\C(\[H])=C1\C(C)=CCCC1(C)C)/C(/[H])=C(\C)C=C
InChI Identifier
InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-
InChI KeyFWNRILWHNGFAIN-OYUWDNMLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Cyclofarsesane sesquiterpenoid
  • Sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0022 g/lALOGPS
LogP6.81ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.81ALOGPS
logP5.67ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.19 m³·mol⁻¹ChemAxon
Polarizability34.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+168.71231661259
DarkChem[M-H]-169.37331661259
DeepCCS[M+H]+195.34830932474
DeepCCS[M-H]-192.95330932474
DeepCCS[M-2H]-225.83730932474
DeepCCS[M+Na]+201.26130932474
AllCCS[M+H]+168.432859911
AllCCS[M+H-H2O]+165.032859911
AllCCS[M+NH4]+171.632859911
AllCCS[M+Na]+172.532859911
AllCCS[M-H]-172.732859911
AllCCS[M+Na-2H]-172.832859911
AllCCS[M+HCOO]-173.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
anhydroretinol[H]/C(=C(/[H])\C(\C)=C(/[H])\C(\[H])=C1\C(C)=CCCC1(C)C)/C(/[H])=C(\C)C=C2714.6Standard polar33892256
anhydroretinol[H]/C(=C(/[H])\C(\C)=C(/[H])\C(\[H])=C1\C(C)=CCCC1(C)C)/C(/[H])=C(\C)C=C2091.0Standard non polar33892256
anhydroretinol[H]/C(=C(/[H])\C(\C)=C(/[H])\C(\[H])=C1\C(C)=CCCC1(C)C)/C(/[H])=C(\C)C=C2025.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - anhydroretinol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1290000000-016a94e4ec3a2dd2b25e2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - anhydroretinol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - anhydroretinol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 10V, Positive-QTOFsplash10-014i-2490000000-ceaf9937108ecbc219e92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 20V, Positive-QTOFsplash10-0fui-6950000000-7c7c89a4d9feac59ae372017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 40V, Positive-QTOFsplash10-0udi-9330000000-0f553bc1b3f267fd8fe42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 10V, Negative-QTOFsplash10-014i-0090000000-9f98354a74dce8944e362017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 20V, Negative-QTOFsplash10-014i-0090000000-9499b10eec769375f21d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 40V, Negative-QTOFsplash10-0gbi-3980000000-39b950dafd407ad8e8da2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 10V, Negative-QTOFsplash10-014i-0490000000-192dc77c2569dcb54a8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 20V, Negative-QTOFsplash10-014s-0950000000-42254474be47a902838c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 40V, Negative-QTOFsplash10-066r-4920000000-0f01aa95711ffe9127fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 10V, Positive-QTOFsplash10-01b9-6960000000-08df1cff099abca5c75b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 20V, Positive-QTOFsplash10-009l-9730000000-f597d278a45f1426e7122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - anhydroretinol 40V, Positive-QTOFsplash10-0fa9-9800000000-3d04abe1abfd3c3531f82021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02914
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5287678
PDB IDANR
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDCE5014
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.