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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:42 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029488

Secondary Accession Numbers

HMDB29488

Metabolite Identification

Common Name

Farnesiferol A

Description

Farnesiferol A 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). Farnesiferol A has been detected, but not quantified in, green vegetables and herbs and spices. This could make farnesiferol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Farnesiferol A.

Structure

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


  Mrv0541 02241210162D          

 28 31  0  0  0  0            999 V2000
    0.0000    2.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0029488
     RDKit          3D
Farnesiferol A
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.1611   -3.4508   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -2.1804   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.2809   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.5897   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -0.4403   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    1.0154   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    1.1488   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    2.0122   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.2413    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.6023    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.7449    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    0.2319    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.9064    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.9304    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -1.5335    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -0.5944    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.4092    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.8437    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -1.6319    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -1.1269    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.2225    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    0.7843    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525    2.1343    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    2.9027    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    4.1655    0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    2.3245    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.0472    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    0.5074    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -3.8649   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -4.0868   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.5409   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.8735   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.4094   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -1.1256   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -0.9878   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    1.8321   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    0.1826   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    1.5842   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    2.6527   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    2.7766   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.5949   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    0.7126    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    2.7801    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -0.0212    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    1.5993    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    0.9751    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -0.2851    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.9294    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.9205    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.7152    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.3544    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.1677   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -0.1794    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -2.6906   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -1.7391   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.1300    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    2.5966    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.1536    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 15  2  1  0
 28 18  1  0
 13  5  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
M  END


  Mrv0541 02241210162D          

 28 31  0  0  0  0            999 V2000
    0.0000    2.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029488

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(O)CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(=C)CCC12

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

> <INCHI_KEY>
FCWYNTDTQPCVPG-UHFFFAOYSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.4926

> <EXACT_MASS>
382.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.336993174688715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.3350967926666675

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489413240225534

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350886011260935

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
109.59419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029488
     RDKit          3D
Farnesiferol A
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.1611   -3.4508   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -2.1804   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.2809   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.5897   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -0.4403   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    1.0154   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    1.1488   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    2.0122   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.2413    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.6023    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.7449    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    0.2319    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.9064    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.9304    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -1.5335    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -0.5944    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.4092    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.8437    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -1.6319    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -1.1269    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.2225    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    0.7843    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525    2.1343    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    2.9027    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    4.1655    0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    2.3245    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.0472    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    0.5074    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -3.8649   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -4.0868   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.5409   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.8735   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.4094   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -1.1256   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -0.9878   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    1.8321   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    0.1826   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    1.5842   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    2.6527   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    2.7766   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.5949   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    0.7126    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    2.7801    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -0.0212    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    1.5993    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    0.9751    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -0.2851    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.9294    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.9205    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.7152    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.3544    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.1677   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -0.1794    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -2.6906   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -1.7391   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.1300    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    2.5966    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.1536    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 15  2  1  0
 28 18  1  0
 13  5  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.439   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   5.979   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   5.979   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   6.749   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -0.181   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.951   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.491   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.261   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.571   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -2.491   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -3.261   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.801   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -5.571   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.323  -6.749   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.571   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.344  -6.749   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   14   19   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   19   24   26   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0029488
HETATM    1  C1  UNL     1      -0.161  -3.451  -1.332  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.500  -2.180  -1.152  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.841  -1.281  -2.264  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.155  -0.590  -2.089  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.671  -0.440  -0.721  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.155   1.015  -0.568  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.288   1.149  -1.600  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.117   2.012  -0.947  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.788   1.241   0.768  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.062   2.602   0.877  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.956   0.745   1.923  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.647   0.232   1.437  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.888  -0.906   0.429  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.686  -1.930   1.269  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.570  -1.534   0.190  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.609  -0.594   0.285  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.775  -1.409   0.133  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.052  -0.844   0.172  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.174  -1.632   0.024  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.450  -1.127   0.055  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.651   0.223   0.239  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.912   0.784   0.278  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.052   2.134   0.465  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.926   2.903   0.609  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.989   4.165   0.786  1.00  0.00           O  
HETATM   26  O4  UNL     1       4.754   2.324   0.565  1.00  0.00           O  
HETATM   27  C23 UNL     1       4.553   1.047   0.391  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.262   0.507   0.356  1.00  0.00           C  
HETATM   29  H1  UNL     1      -0.127  -3.865  -2.319  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.085  -4.087  -0.493  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.006  -0.541  -2.349  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.790  -1.873  -3.201  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.034   0.409  -2.613  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.874  -1.126  -2.786  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.669  -0.988  -0.693  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.064   1.832  -1.223  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.740   0.183  -1.834  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.901   1.584  -2.546  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.414   2.653  -1.830  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.952   2.777  -0.131  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.140   1.595  -1.220  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.768   0.713   0.807  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.007   2.780   1.109  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.467  -0.021   2.502  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.751   1.599   2.614  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.941   0.975   1.083  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.151  -0.285   2.311  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.325  -1.929   2.311  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.499  -2.920   0.800  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.752  -1.715   1.152  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.345  -2.354   0.929  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.644   0.168  -0.488  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.712  -0.179   1.331  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.024  -2.691  -0.120  1.00  0.00           H  
HETATM   55  H27 UNL     1       6.342  -1.739  -0.060  1.00  0.00           H  
HETATM   56  H28 UNL     1       7.781   0.130   0.158  1.00  0.00           H  
HETATM   57  H29 UNL     1       8.020   2.597   0.499  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.424   1.154   0.474  1.00  0.00           H  
CONECT    1    2    2   29   30
CONECT    2    3   15
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   13   35
CONECT    6    7    8    9
CONECT    7   36   37   38
CONECT    8   39   40   41
CONECT    9   10   11   42
CONECT   10   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   15
CONECT   14   48   49   50
CONECT   15   16   51
CONECT   16   17   52   53
CONECT   17   18
CONECT   18   19   19   28
CONECT   19   20   54
CONECT   20   21   21   55
CONECT   21   22   27
CONECT   22   23   23   56
CONECT   23   24   57
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   28
CONECT   28   58
END

HMDB0029488
     RDKit          3D
Farnesiferol A
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.1611   -3.4508   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -2.1804   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.2809   -2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.5897   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -0.4403   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    1.0154   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    1.1488   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    2.0122   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.2413    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.6023    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.7449    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    0.2319    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.9064    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.9304    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -1.5335    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -0.5944    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.4092    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.8437    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -1.6319    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -1.1269    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.2225    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    0.7843    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525    2.1343    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    2.9027    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    4.1655    0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    2.3245    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.0472    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    0.5074    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -3.8649   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -4.0868   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.5409   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.8735   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.4094   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -1.1256   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -0.9878   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    1.8321   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    0.1826   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    1.5842   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    2.6527   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    2.7766   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.5949   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    0.7126    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    2.7801    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -0.0212    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    1.5993    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    0.9751    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -0.2851    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.9294    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.9205    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.7152    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.3544    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.1677   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -0.1794    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -2.6906   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -1.7391   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.1300    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    2.5966    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.1536    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 15  2  1  0
 28 18  1  0
 13  5  1  0
 27 21  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
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 12 46  1  0
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 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
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 16 53  1  0
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 20 55  1  0
 22 56  1  0
 23 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isobadrakemin	HMDB
Mogoltadin	HMDB

Chemical Formula

C₂₄H₃₀O₄

Average Molecular Weight

382.4926

Monoisotopic Molecular Weight

382.214409448

IUPAC Name

7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

Traditional Name

7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

CAS Registry Number

511-33-1

SMILES

CC1(C)C(O)CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(=C)CCC12

InChI Identifier

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

InChI Key

FCWYNTDTQPCVPG-UHFFFAOYSA-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
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029488)

Cellular substructure

Membrane (HMDB: HMDB0029488)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029488)

Source

Exogenous

Food

Food (HMDB: HMDB0029488)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0029488)

Not Available

Nutrient (HMDB: HMDB0029488)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 155.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.22 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	0.0017 g/L	ALOGPS
logP	4.52	ALOGPS
logP	4.34	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.59 m³·mol⁻¹	ChemAxon
Polarizability	43.34 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.868	31661259
DarkChem	[M-H]-	191.293	31661259
DeepCCS	[M-2H]-	227.986	30932474
DeepCCS	[M+Na]+	203.214	30932474
AllCCS	[M+H]+	195.9	32859911
AllCCS	[M+H-H2O]+	193.4	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	196.8	32859911
AllCCS	[M+Na-2H]-	197.0	32859911
AllCCS	[M+HCOO]-	197.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Farnesiferol A	CC1(C)C(O)CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(=C)CCC12	3714.6	Standard polar	33892256
Farnesiferol A	CC1(C)C(O)CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(=C)CCC12	3195.6	Standard non polar	33892256
Farnesiferol A	CC1(C)C(O)CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(=C)CCC12	3543.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Farnesiferol A,1TMS,isomer #1	C=C1CCC2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3386.8	Semi standard non polar	33892256
Farnesiferol A,1TBDMS,isomer #1	C=C1CCC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1	3600.5	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-0349000000-2a21b0aa7200f996399b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Farnesiferol A GC-MS (1 TMS) - 70eV, Positive	splash10-004r-4191700000-3297e30e8344ca5ab380	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Farnesiferol A 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Farnesiferol A 40V, Positive-QTOF	splash10-03yj-0900000000-05964576a51d39fddb7d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Farnesiferol A 20V, Positive-QTOF	splash10-0bt9-0920000000-567eaf55eaadfc0a4c31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Farnesiferol A 10V, Positive-QTOF	splash10-0i00-0943000000-0cf5f52dbe1590c02c39	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 10V, Positive-QTOF	splash10-0159-0029000000-1c8b3ea00fcc1846253b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 20V, Positive-QTOF	splash10-01c0-0249000000-b43ff0b3f90006085316	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 40V, Positive-QTOF	splash10-0w93-2930000000-d11045907d6ecf129715	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 10V, Negative-QTOF	splash10-01q9-0309000000-6b292259003a2b2968e4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 20V, Negative-QTOF	splash10-03e9-0509000000-4c480f4b3dc8ce305e9c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 40V, Negative-QTOF	splash10-014i-1900000000-081d6cbe4a4cefa0f994	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 10V, Negative-QTOF	splash10-001i-0019000000-b7516f191d0ecc531460	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 20V, Negative-QTOF	splash10-03di-0901000000-3c80e2af47bdf702d2e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 40V, Negative-QTOF	splash10-0159-0900000000-764566a5d05a98e465c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 10V, Positive-QTOF	splash10-0h3r-0497000000-a5451d573db8d98fd00e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 20V, Positive-QTOF	splash10-03di-0779000000-9933f54e3cd8f19e05a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farnesiferol A 40V, Positive-QTOF	splash10-01ox-3910000000-736da3299323d17f706c	2021-09-24	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

FDB000620

KNApSAcK ID

C00037229

Chemspider ID

433696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

495441

PDB ID

Not Available

ChEBI ID

139463

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809881

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 A (HMDB0029488)

MOL for HMDB0029488 (Farnesiferol A)

3D MOL for HMDB0029488 (Farnesiferol A)

3D SDF for HMDB0029488 (Farnesiferol A)

3D-SDF for HMDB0029488 (Farnesiferol A)

PDB for HMDB0029488 (Farnesiferol A)

3D PDB for HMDB0029488 (Farnesiferol A)

SMILES for HMDB0029488 (Farnesiferol A)

INCHI for HMDB0029488 (Farnesiferol A)

Structure for HMDB0029488 (Farnesiferol A)

3D Structure for HMDB0029488 (Farnesiferol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra