Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:43 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029490

Secondary Accession Numbers

HMDB29490

Metabolite Identification

Common Name

(-)-Farnesiferol C

Description

(-)-Farnesiferol C belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on (-)-Farnesiferol C.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061304472D          

 28 31  0  0  0  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    5.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    4.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -3.9819    3.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.0000    2.4750    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
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    3.8370    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
   -4.2428    4.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    3.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  1  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

HMDB0029490
     RDKit          3D
(-)-Farnesiferol C
 58 61  0  0  0  0  0  0  0  0999 V2000
   -1.2723   -1.3044   -2.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.6271   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -1.3191   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.8458   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -0.9686   -0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -0.6160   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -0.1135    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    0.2466    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    0.0919    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.4540    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    0.2950    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   -0.2111    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037   -0.3495   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -0.5344   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -0.4009    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -0.7567   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.7719   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.1649   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.6674    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -0.7325    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -1.6548    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -1.3645   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -0.7602   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    0.2153    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -0.5501    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.3503    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    1.8963   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    2.4504    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.6456   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.3000   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.5150   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -2.3678   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.5294    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.1572    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    0.0097    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    0.6448    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    0.8468    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    0.5720    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -1.1426   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    1.3142   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.2160   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.0956   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    2.3188   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    1.0038    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -2.4741    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -2.1974    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.0713    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.2043   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -2.4586   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -0.3470   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -1.5504    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.5339    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    1.1828   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    2.7992   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    2.2790   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    2.5864    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    3.4015    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    2.3469    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 16  6  1  0
 26 19  1  0
 15  9  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END


  Mrv0541 05061304472D          

 28 31  0  0  0  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    5.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    4.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -3.9819    3.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.0000    2.4750    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
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    3.8370    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
   -4.2428    4.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    3.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  1  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029490

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12-

> <INCHI_KEY>
OCHZHKVSLMBEJP-VBKFSLOCSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.4926

> <EXACT_MASS>
382.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.9105180722464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
4.967410215999999

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.108493142974433

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
110.74219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029490
     RDKit          3D
(-)-Farnesiferol C
 58 61  0  0  0  0  0  0  0  0999 V2000
   -1.2723   -1.3044   -2.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.6271   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -1.3191   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.8458   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -0.9686   -0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -0.6160   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -0.1135    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    0.2466    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    0.0919    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.4540    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    0.2950    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   -0.2111    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037   -0.3495   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -0.5344   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -0.4009    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -0.7567   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.7719   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.1649   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.6674    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -0.7325    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -1.6548    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -1.3645   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -0.7602   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    0.2153    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -0.5501    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.3503    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    1.8963   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    2.4504    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.6456   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.3000   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.5150   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -2.3678   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.5294    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.1572    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    0.0097    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    0.6448    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    0.8468    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    0.5720    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -1.1426   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    1.3142   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.2160   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.0956   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    2.3188   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    1.0038    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -2.4741    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -2.1974    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.0713    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.2043   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -2.4586   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -0.3470   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -1.5504    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.5339    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    1.1828   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    2.7992   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    2.2790   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    2.5864    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    3.4015    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    2.3469    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 16  6  1  0
 26 19  1  0
 15  9  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.499  10.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.388   9.251   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.573   7.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.433   6.151   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.092   5.718   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.487   7.162   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.920   8.786   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.085   6.999   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.924   6.577   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    9   16                                                       
CONECT    6    8   17                                                       
CONECT    7   10   17                                                       
CONECT    8    6   18                                                       
CONECT    9    5   20                                                       
CONECT   10    7   22                                                       
CONECT   11   13   21                                                       
CONECT   12   14   16                                                       
CONECT   13   11   24                                                       
CONECT   14   12   26                                                       
CONECT   15   18   19                                                       
CONECT   16    1    5   12                                                  
CONECT   17    6    7   19                                                  
CONECT   18    8   15   26                                                  
CONECT   19   15   17   27                                                  
CONECT   20    9   23   24                                                  
CONECT   21   11   23   28                                                  
CONECT   22   10   25   27                                                  
CONECT   23    2    3   20   21                                             
CONECT   24    4   13   20   28                                             
CONECT   25   22                                                            
CONECT   26   14   18                                                       
CONECT   27   19   22                                                       
CONECT   28   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0029490
HETATM    1  C1  UNL     1      -1.272  -1.304  -2.923  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.434  -0.627  -1.855  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.531  -1.319  -1.258  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.440  -0.846  -0.212  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.768  -0.969  -0.732  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.878  -0.616  -0.021  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.786  -0.113   1.258  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.900   0.247   1.987  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.140   0.092   1.400  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.249   0.454   2.135  1.00  0.00           C  
HETATM   11  C10 UNL     1       8.482   0.295   1.538  1.00  0.00           C  
HETATM   12  C11 UNL     1       8.572  -0.211   0.250  1.00  0.00           C  
HETATM   13  O2  UNL     1       9.704  -0.350  -0.278  1.00  0.00           O  
HETATM   14  O3  UNL     1       7.477  -0.534  -0.389  1.00  0.00           O  
HETATM   15  C12 UNL     1       6.278  -0.401   0.138  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.130  -0.757  -0.575  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.704   0.772  -1.541  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.026   1.165  -1.068  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.619   0.667   0.156  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.947  -0.732   0.418  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.886  -1.655   0.890  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.937  -1.364  -0.522  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.261  -0.760  -0.069  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.786   0.215   0.959  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.796  -0.550   1.574  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.976   1.350   0.413  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.575   1.896  -0.835  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.854   2.450   1.426  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.100  -0.646  -3.217  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.630  -2.300  -2.557  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.657  -1.515  -3.826  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.637  -2.368  -1.611  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.430  -1.529   0.689  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.317   0.157   0.154  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.824   0.010   1.721  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.817   0.645   3.003  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.187   0.847   3.134  1.00  0.00           H  
HETATM   38  H10 UNL     1       9.356   0.572   2.097  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.283  -1.143  -1.571  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.486   1.314  -2.553  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.136   1.216  -0.926  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.740   1.096  -1.963  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.995   2.319  -0.952  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.953   1.004   1.020  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.646  -2.474   0.180  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.258  -2.197   1.802  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.028  -1.071   1.240  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.762  -1.204  -1.580  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.923  -2.459  -0.330  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.852  -0.347  -0.881  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.829  -1.550   0.465  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.572   0.534   1.667  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.747   1.183  -1.640  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.040   2.799  -1.206  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.597   2.279  -0.544  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.786   2.586   2.012  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.678   3.401   0.843  1.00  0.00           H  
HETATM   58  H30 UNL     1      -2.969   2.347   2.086  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   17
CONECT    3    4   32
CONECT    4    5   33   34
CONECT    5    6
CONECT    6    7    7   16
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   15
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   16
CONECT   16   39
CONECT   17   18   40   41
CONECT   18   19   42   43
CONECT   19   20   26   44
CONECT   20   21   22   25
CONECT   21   45   46   47
CONECT   22   23   48   49
CONECT   23   24   50   51
CONECT   24   25   26   52
CONECT   26   27   28
CONECT   27   53   54   55
CONECT   28   56   57   58
END

HMDB0029490
     RDKit          3D
(-)-Farnesiferol C
 58 61  0  0  0  0  0  0  0  0999 V2000
   -1.2723   -1.3044   -2.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.6271   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -1.3191   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.8458   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -0.9686   -0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -0.6160   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -0.1135    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    0.2466    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    0.0919    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.4540    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    0.2950    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   -0.2111    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037   -0.3495   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   -0.5344   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -0.4009    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -0.7567   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.7719   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.1649   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.6674    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -0.7325    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -1.6548    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -1.3645   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -0.7602   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    0.2153    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -0.5501    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.3503    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    1.8963   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    2.4504    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.6456   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.3000   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.5150   -3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -2.3678   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.5294    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.1572    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    0.0097    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    0.6448    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    0.8468    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    0.5720    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -1.1426   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    1.3142   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.2160   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.0956   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    2.3188   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    1.0038    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -2.4741    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -2.1974    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.0713    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.2043   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -2.4586   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -0.3470   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -1.5504    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.5339    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    1.1828   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    2.7992   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    2.2790   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    2.5864    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    3.4015    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    2.3469    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 16  6  1  0
 26 19  1  0
 15  9  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Farnesiferol C	HMDB

Chemical Formula

C₂₄H₃₀O₄

Average Molecular Weight

382.4926

Monoisotopic Molecular Weight

382.214409448

IUPAC Name

7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}chromen-2-one

CAS Registry Number

512-17-4

SMILES

C\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12-

InChI Key

OCHZHKVSLMBEJP-VBKFSLOCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Tetrahydrofuran
Lactone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029490)

Cellular substructure

Membrane (HMDB: HMDB0029490)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029490)

Source

Endogenous

Endogenous (HMDB: HMDB0029490)

Plant

Plant (HMDB: HMDB0029490)

Exogenous

Food

Food (HMDB: HMDB0029490)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83.5 - 84.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.023 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00046 g/L	ALOGPS
logP	6.15	ALOGPS
logP	4.97	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.74 m³·mol⁻¹	ChemAxon
Polarizability	42.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.697	31661259
DarkChem	[M-H]-	188.273	31661259
DeepCCS	[M+H]+	200.77	30932474
DeepCCS	[M-H]-	198.412	30932474
DeepCCS	[M-2H]-	232.084	30932474
DeepCCS	[M+Na]+	207.312	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	194.7	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Farnesiferol C	C\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	3737.0	Standard polar	33892256
(-)-Farnesiferol C	C\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	3039.8	Standard non polar	33892256
(-)-Farnesiferol C	C\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	3248.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Farnesiferol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gdl-4549000000-6f4fd3a84efbf5441e81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Farnesiferol C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Farnesiferol C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 10V, Positive-QTOF	splash10-001i-0559000000-f1e7a0a98c099a8c0b14	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 20V, Positive-QTOF	splash10-0wc3-2952000000-f1aa3bc977699690a143	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 40V, Positive-QTOF	splash10-02t9-9720000000-9ecedced5bcd3fdaf96a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 10V, Negative-QTOF	splash10-001i-0309000000-7073a8b41d6f02e1656a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 20V, Negative-QTOF	splash10-03di-0903000000-ea5d9c5b1b596e4b1b2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 40V, Negative-QTOF	splash10-014i-1900000000-20f8467845f889aaf29f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 10V, Negative-QTOF	splash10-001i-0209000000-b0822d3bc634cf87efff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 20V, Negative-QTOF	splash10-01q9-0709000000-3e13bd322b207cfa7b57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 40V, Negative-QTOF	splash10-0159-0900000000-08bb38fa347aced9097f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 10V, Positive-QTOF	splash10-001i-0009000000-9ba4f21e12b56393b3fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 20V, Positive-QTOF	splash10-03di-3944000000-cb539376b27172a3042a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Farnesiferol C 40V, Positive-QTOF	splash10-02t9-6913000000-20acdc40f4cc769cfe97	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000622

KNApSAcK ID

C00034508

Chemspider ID

35013061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750876

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809901

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (-)-Farnesiferol C (HMDB0029490)

MOL for HMDB0029490 ((-)-Farnesiferol C)

3D MOL for HMDB0029490 ((-)-Farnesiferol C)

3D SDF for HMDB0029490 ((-)-Farnesiferol C)

3D-SDF for HMDB0029490 ((-)-Farnesiferol C)

PDB for HMDB0029490 ((-)-Farnesiferol C)

3D PDB for HMDB0029490 ((-)-Farnesiferol C)

SMILES for HMDB0029490 ((-)-Farnesiferol C)

INCHI for HMDB0029490 ((-)-Farnesiferol C)

Structure for HMDB0029490 ((-)-Farnesiferol C)

3D Structure for HMDB0029490 ((-)-Farnesiferol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra