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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:27 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030053

Secondary Accession Numbers

HMDB30053

Metabolite Identification

Common Name

Neogrifolin

Description

Neogrifolin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Neogrifolin.

Structure

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

HMDB0030053
     RDKit          3D
Neogrifolin
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.1035    0.0833   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -0.5595   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063   -1.9924   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    0.1772   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.5955   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    1.8042   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    1.3968   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    2.0093    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.4540   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -0.0976   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.2210    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6818    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.1535    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.1879    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.9106    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.5922    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171    0.5830    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    1.5377    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    0.8723   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072    0.0119   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047    0.3177   -2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033   -1.1499   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -1.4477   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -2.6366   -0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    0.3891   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -0.6136   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647    0.9598   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -2.3614    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973   -2.0689    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -2.6385   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.3274    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498    1.8619   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.2813    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.8523   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.1988   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    2.7520    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.3963    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    2.7297    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.0030   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.2359   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -0.0207   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.2445    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.2028    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.4501    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -2.4883    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -2.6643    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    0.9164    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0128    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -0.6797    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    2.1743    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    1.1080    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    2.3168    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640    1.7982   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6639    0.0396   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481   -1.8254   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -2.9972   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
M  END


  Mrv0541 05061304592D          

 24 24  0  0  0  0            999 V2000
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
    1.4289    0.8250    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
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
    0.7145    1.2375    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
    0.0000    0.8250    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030053

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+

> <INCHI_KEY>
JWDIUXFSIWOGDP-VZRGJMDUSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.4883

> <EXACT_MASS>
328.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3660402903353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
6.72

> <JCHEM_LOGP>
6.927532111333333

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.735407701655832

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.269171911506445

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6653547490231135

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.90899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030053
     RDKit          3D
Neogrifolin
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.1035    0.0833   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -0.5595   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063   -1.9924   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    0.1772   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.5955   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    1.8042   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    1.3968   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    2.0093    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.4540   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -0.0976   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.2210    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6818    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.1535    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.1879    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.9106    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.5922    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171    0.5830    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    1.5377    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    0.8723   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072    0.0119   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047    0.3177   -2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033   -1.1499   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -1.4477   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -2.6366   -0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    0.3891   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -0.6136   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647    0.9598   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -2.3614    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973   -2.0689    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -2.6385   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.3274    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498    1.8619   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.2813    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.8523   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.1988   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    2.7520    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.3963    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    2.7297    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.0030   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.2359   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -0.0207   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.2445    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.2028    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.4501    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -2.4883    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -2.6643    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    0.9164    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0128    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -0.6797    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    2.1743    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    1.1080    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    2.3168    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640    1.7982   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6639    0.0396   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481   -1.8254   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -2.9972   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  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     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   16                                                       
CONECT    9    6   17                                                       
CONECT   10    7   17                                                       
CONECT   11    7   18                                                       
CONECT   12   13   18                                                       
CONECT   13   12   21                                                       
CONECT   14   19   20                                                       
CONECT   15   20   22                                                       
CONECT   16    1    2    8                                                  
CONECT   17    3    9   10                                                  
CONECT   18    4   11   12                                                  
CONECT   19    5   14   21                                                  
CONECT   20   14   15   23                                                  
CONECT   21   13   19   22                                                  
CONECT   22   15   21   24                                                  
CONECT   23   20                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0030053
HETATM    1  C1  UNL     1       7.104   0.083  -1.745  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.121  -0.559  -0.839  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.306  -1.992  -0.508  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.128   0.177  -0.369  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.970   1.596  -0.714  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.645   1.804  -1.391  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.500   1.397  -0.489  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.249   2.009   0.804  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.698   0.454  -0.897  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.571  -0.098  -0.245  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.036   0.221   1.054  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.197  -0.682   1.219  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.025  -2.154   1.175  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.400  -0.188   1.403  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.651  -0.911   1.573  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.695  -0.592   0.602  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.417   0.583   0.677  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.135   1.538   1.747  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.418   0.872  -0.262  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.707   0.012  -1.270  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.705   0.318  -2.193  1.00  0.00           O  
HETATM   22  C21 UNL     1      -6.003  -1.150  -1.356  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.004  -1.448  -0.425  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.359  -2.637  -0.600  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.581   0.389  -2.683  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.917  -0.614  -2.038  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.565   0.960  -1.241  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.525  -2.361   0.185  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.297  -2.069   0.006  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.397  -2.639  -1.409  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.420  -0.327   0.297  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.750   1.862  -1.469  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.136   2.281   0.139  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.547   2.852  -1.674  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.645   1.199  -2.320  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.111   2.752   0.952  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.359   1.396   1.698  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.393   2.730   0.814  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.902  -0.003  -1.901  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.714  -1.236  -0.256  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.311  -0.021  -0.973  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.698  -0.245   1.851  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.329   1.203   1.300  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.030  -2.450   1.397  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.349  -2.488   0.183  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.633  -2.664   1.934  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.448   0.916   1.430  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.494  -2.013   1.633  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.108  -0.680   2.593  1.00  0.00           H  
HETATM   50  H26 UNL     1      -6.067   2.174   1.882  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.970   1.108   2.743  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.366   2.317   1.467  1.00  0.00           H  
HETATM   53  H29 UNL     1      -6.964   1.798  -0.176  1.00  0.00           H  
HETATM   54  H30 UNL     1      -8.664   0.040  -2.034  1.00  0.00           H  
HETATM   55  H31 UNL     1      -6.248  -1.825  -2.167  1.00  0.00           H  
HETATM   56  H32 UNL     1      -3.645  -2.997  -0.044  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    4
CONECT    3   28   29   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    9    9
CONECT    8   36   37   38
CONECT    9   10   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   14   14
CONECT   13   44   45   46
CONECT   14   15   47
CONECT   15   16   48   49
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   50   51   52
CONECT   19   20   20   53
CONECT   20   21   22
CONECT   21   54
CONECT   22   23   23   55
CONECT   23   24
CONECT   24   56
END

HMDB0030053
     RDKit          3D
Neogrifolin
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.1035    0.0833   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211   -0.5595   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063   -1.9924   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    0.1772   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.5955   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    1.8042   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    1.3968   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    2.0093    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.4540   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -0.0976   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.2210    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6818    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.1535    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.1879    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.9106    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.5922    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171    0.5830    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    1.5377    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    0.8723   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072    0.0119   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047    0.3177   -2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033   -1.1499   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -1.4477   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -2.6366   -0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    0.3891   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -0.6136   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5647    0.9598   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -2.3614    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973   -2.0689    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -2.6385   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.3274    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498    1.8619   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.2813    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.8523   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.1988   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    2.7520    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.3963    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    2.7297    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.0030   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.2359   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -0.0207   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.2445    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.2028    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.4501    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -2.4883    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -2.6643    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    0.9164    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0128    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -0.6797    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    2.1743    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    1.1080    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    2.3168    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640    1.7982   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6639    0.0396   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481   -1.8254   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -2.9972   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Methyl-6-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol	HMDB
e,e,5-Methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol	HMDB
4-Farnesyl-5-methylresorcinol	MeSH
4-trans,trans-Farnesyl-5-methylresorcinol	MeSH
Neogrifolin	MeSH

Chemical Formula

C₂₂H₃₂O₂

Average Molecular Weight

328.4883

Monoisotopic Molecular Weight

328.240230268

IUPAC Name

5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol

Traditional Name

5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol

CAS Registry Number

23665-96-5

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C=C1C

InChI Identifier

InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+

InChI Key

JWDIUXFSIWOGDP-VZRGJMDUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Resorcinol
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030053)
Cell membrane (HMDB: HMDB0030053)

Cellular substructure

Extracellular (HMDB: HMDB0030053)
Membrane (HMDB: HMDB0030053)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030053)

Source

Endogenous

Endogenous (HMDB: HMDB0030053)

Plant

Plant (HMDB: HMDB0030053)

Animal

Animal (HMDB: HMDB0030053)

Exogenous

Food

Food (HMDB: HMDB0030053)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030053)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030053)

Cellular process

Cell signaling (HMDB: HMDB0030053)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030053)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030053)

Nutrient

Nutrient (HMDB: HMDB0030053)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030053)

Emulsifier (HMDB: HMDB0030053)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0017 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	0.0023 g/L	ALOGPS
logP	6.72	ALOGPS
logP	6.93	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.91 m³·mol⁻¹	ChemAxon
Polarizability	40.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	183.516	31661259
DarkChem	[M-H]-	183.303	31661259
DeepCCS	[M+H]+	186.526	30932474
DeepCCS	[M-H]-	184.024	30932474
DeepCCS	[M-2H]-	218.129	30932474
DeepCCS	[M+Na]+	193.8	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.5	32859911
AllCCS	[M-H]-	184.2	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	185.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neogrifolin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C=C1C	3849.6	Standard polar	33892256
Neogrifolin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C=C1C	2586.6	Standard non polar	33892256
Neogrifolin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C=C1C	2739.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neogrifolin,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C=C1O[Si](C)(C)C	2637.9	Semi standard non polar	33892256
Neogrifolin,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C)C=C1O	2629.1	Semi standard non polar	33892256
Neogrifolin,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2604.2	Semi standard non polar	33892256
Neogrifolin,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	2872.3	Semi standard non polar	33892256
Neogrifolin,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O	2870.3	Semi standard non polar	33892256
Neogrifolin,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3055.1	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 - Neogrifolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvj-3942000000-2bee1b20893cdc0d8a08	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neogrifolin GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-4304900000-8004b6102d6cae802140	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neogrifolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neogrifolin 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 - Neogrifolin 10V, Positive-QTOF	splash10-004i-0539000000-d2c99c27b5596ce709e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 20V, Positive-QTOF	splash10-05tu-2921000000-6ed113fe181fe92ee21d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 40V, Positive-QTOF	splash10-0gbi-7910000000-43a57f2b753a397f396a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 10V, Negative-QTOF	splash10-004i-0009000000-9deea22091fca1c1a703	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 20V, Negative-QTOF	splash10-004i-0119000000-2830c70a408cdf2cb7de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 40V, Negative-QTOF	splash10-00di-2972000000-e3cf7545558a1375f173	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 10V, Positive-QTOF	splash10-004i-1925000000-ab42c2a75ee536ecb5f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 20V, Positive-QTOF	splash10-0a4i-2900000000-fce9c0d9f700725a3416	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 40V, Positive-QTOF	splash10-0a4i-5900000000-65e36fb2d2ba08ddf60e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 10V, Negative-QTOF	splash10-004i-0009000000-1b4fcf167b50545a3bdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 20V, Negative-QTOF	splash10-004r-0917000000-52b5529bbfb0c7032ceb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neogrifolin 40V, Negative-QTOF	splash10-002s-1920000000-3924713a5297a39b65b6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB001359

KNApSAcK ID

C00023938

Chemspider ID

8050115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9874426

PDB ID

Not Available

ChEBI ID

170126

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813341

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Neogrifolin (HMDB0030053)

MOL for HMDB0030053 (Neogrifolin)

3D MOL for HMDB0030053 (Neogrifolin)

3D SDF for HMDB0030053 (Neogrifolin)

3D-SDF for HMDB0030053 (Neogrifolin)

PDB for HMDB0030053 (Neogrifolin)

3D PDB for HMDB0030053 (Neogrifolin)

SMILES for HMDB0030053 (Neogrifolin)

INCHI for HMDB0030053 (Neogrifolin)

Structure for HMDB0030053 (Neogrifolin)

3D Structure for HMDB0030053 (Neogrifolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra