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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:25:29 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039885

Secondary Accession Numbers

HMDB39885

Metabolite Identification

Common Name

3-Hydroxyneogrifolin

Description

3-Hydroxyneogrifolin 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 3-Hydroxyneogrifolin.

Structure

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

HMDB0039885
     RDKit          3D
3-Hydroxyneogrifolin
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.6577    0.1931    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    0.1289    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.0524    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -0.8003    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   -0.9025    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.6752   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.7825   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -2.0692    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.2466   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    0.1727    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    0.4050   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.3628   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    0.5741   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.1575    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.0752    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    0.1947    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.8370   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -2.1387   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239   -0.7171   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    0.4597   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.5909   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    1.5165   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.7015   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    1.3890    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    2.4161    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662   -0.0657   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2803   -0.4955    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    1.2102    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    1.7394    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    1.6274    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    0.5013    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762   -1.4911   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.1804    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   -1.9176    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.3625   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.3890   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -2.4344   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -2.0019    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -2.8724    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    1.1515   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.8027    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    0.9854    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -0.2731   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.4441   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    1.2644   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -0.3999   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.0998   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.0166    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.8792    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.8588    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -2.6615    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -2.0215   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -2.7829   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -1.5621   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.4298   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    3.5235    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    3.3021    1.3877 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  1  0
 22 24  2  0
 24 25  1  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  1  0
M  END


  Mrv0541 05061311282D          

 25 25  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
   -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
    0.0000    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    0.7145   -1.2375    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
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  2  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18  5  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039885

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

> <INCHI_KEY>
BACDZNLMIXNCOG-JTCWOHKRSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30417259097999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <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-1,2,3-triol

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
6.6239667896666665

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.114449957949951

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.122614136030506

> <JCHEM_PKA_STRONGEST_BASIC>
-5.997612824652003

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
108.88989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039885
     RDKit          3D
3-Hydroxyneogrifolin
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.6577    0.1931    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    0.1289    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.0524    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -0.8003    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   -0.9025    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.6752   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.7825   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -2.0692    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.2466   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    0.1727    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    0.4050   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.3628   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    0.5741   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.1575    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.0752    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    0.1947    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.8370   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -2.1387   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239   -0.7171   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    0.4597   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.5909   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    1.5165   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.7015   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    1.3890    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    2.4161    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662   -0.0657   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2803   -0.4955    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    1.2102    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    1.7394    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    1.6274    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    0.5013    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762   -1.4911   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.1804    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   -1.9176    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.3625   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.3890   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -2.4344   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -2.0019    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -2.8724    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    1.1515   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.8027    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    0.9854    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -0.2731   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.4441   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    1.2644   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -0.3999   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.0998   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.0166    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.8792    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.8588    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -2.6615    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -2.0215   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -2.7829   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -1.5621   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.4298   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    3.5235    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    3.3021    1.3877 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  1  0
 22 24  2  0
 24 25  1  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  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     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   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   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   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
HETATM   25  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   15                                                       
CONECT    9    6   16                                                       
CONECT   10    7   16                                                       
CONECT   11    7   17                                                       
CONECT   12   13   17                                                       
CONECT   13   12   19                                                       
CONECT   14   18   20                                                       
CONECT   15    1    2    8                                                  
CONECT   16    3    9   10                                                  
CONECT   17    4   11   12                                                  
CONECT   18    5   14   19                                                  
CONECT   19   13   18   21                                                  
CONECT   20   14   22   23                                                  
CONECT   21   19   22   24                                                  
CONECT   22   20   21   25                                                  
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0039885
HETATM    1  C1  UNL     1      -8.658   0.193   0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.258   0.129   0.537  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.772   1.052   1.574  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.464  -0.800   0.015  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.058  -0.902   0.495  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.154  -0.675  -0.707  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.762  -0.783  -0.200  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.356  -2.069   0.425  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.964   0.247  -0.323  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.554   0.173   0.178  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.324   0.405  -1.006  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.767   0.363  -0.591  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.770   0.574  -1.680  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.111   0.157   0.633  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.400   0.075   1.257  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.652   0.195   0.487  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.141  -0.837  -0.256  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.396  -2.139  -0.292  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.324  -0.717  -0.948  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.033   0.460  -0.896  1.00  0.00           C  
HETATM   21  O1  UNL     1       8.225   0.591  -1.590  1.00  0.00           O  
HETATM   22  C21 UNL     1       6.554   1.516  -0.148  1.00  0.00           C  
HETATM   23  O2  UNL     1       7.319   2.701  -0.128  1.00  0.00           O  
HETATM   24  C22 UNL     1       5.386   1.389   0.531  1.00  0.00           C  
HETATM   25  O3  UNL     1       4.867   2.416   1.292  1.00  0.00           O  
HETATM   26  H1  UNL     1      -8.666  -0.066  -1.041  1.00  0.00           H  
HETATM   27  H2  UNL     1      -9.280  -0.496   0.654  1.00  0.00           H  
HETATM   28  H3  UNL     1      -9.099   1.210   0.116  1.00  0.00           H  
HETATM   29  H4  UNL     1      -7.595   1.739   1.846  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.890   1.627   1.171  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.423   0.501   2.476  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.776  -1.491  -0.741  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.860  -0.180   1.295  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.940  -1.918   0.914  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.346   0.363  -1.040  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.364  -1.389  -1.519  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.388  -2.434  -0.005  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.233  -2.002   1.508  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.089  -2.872   0.209  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.296   1.151  -0.778  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.381  -0.803   0.689  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.416   0.985   0.919  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.131  -0.273  -1.848  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.091   1.444  -1.376  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.563   1.264  -1.448  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.022  -0.400  -2.102  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.213   1.100  -2.536  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.247   0.017   1.367  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.510  -0.879   1.868  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.425   0.859   2.076  1.00  0.00           H  
HETATM   51  H26 UNL     1       4.652  -2.662   0.675  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.319  -2.022  -0.368  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.752  -2.783  -1.106  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.702  -1.562  -1.543  1.00  0.00           H  
HETATM   55  H30 UNL     1       8.778   1.430  -1.583  1.00  0.00           H  
HETATM   56  H31 UNL     1       7.053   3.524   0.386  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.311   3.302   1.388  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9    9
CONECT    8   37   38   39
CONECT    9   10   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   14   14
CONECT   13   45   46   47
CONECT   14   15   48
CONECT   15   16   49   50
CONECT   16   17   17   24
CONECT   17   18   19
CONECT   18   51   52   53
CONECT   19   20   20   54
CONECT   20   21   22
CONECT   21   55
CONECT   22   23   24   24
CONECT   23   56
CONECT   24   25
CONECT   25   57
END

HMDB0039885
     RDKit          3D
3-Hydroxyneogrifolin
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.6577    0.1931    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    0.1289    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.0524    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -0.8003    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   -0.9025    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.6752   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.7825   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -2.0692    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.2466   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    0.1727    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    0.4050   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.3628   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    0.5741   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.1575    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.0752    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    0.1947    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.8370   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -2.1387   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239   -0.7171   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    0.4597   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.5909   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    1.5165   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.7015   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    1.3890    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    2.4161    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662   -0.0657   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2803   -0.4955    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    1.2102    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    1.7394    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    1.6274    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    0.5013    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762   -1.4911   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.1804    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   -1.9176    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.3625   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.3890   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -2.4344   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -2.0019    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -2.8724    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    1.1515   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.8027    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    0.9854    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -0.2731   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.4441   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    1.2644   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -0.3999   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.0998   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.0166    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.8792    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.8588    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -2.6615    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -2.0215   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -2.7829   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -1.5621   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.4298   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    3.5235    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    3.3021    1.3877 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  1  0
 22 24  2  0
 24 25  1  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 23 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,2,3-benzenetriol	HMDB

Chemical Formula

C₂₂H₃₂O₃

Average Molecular Weight

344.4877

Monoisotopic Molecular Weight

344.23514489

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

InChI Key

BACDZNLMIXNCOG-JTCWOHKRSA-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
Benzenetriol
Pyrogallol derivative
M-cresol
P-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Benzenoid
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039885)
Membrane (HMDB: HMDB0039885)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039885)

Source

Endogenous

Endogenous (HMDB: HMDB0039885)

Plant

Plant (HMDB: HMDB0039885)

Animal

Animal (HMDB: HMDB0039885)

Exogenous

Food

Food (HMDB: HMDB0039885)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039885)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039885)

Cellular process

Cell signaling (HMDB: HMDB0039885)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039885)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039885)

Nutrient

Nutrient (HMDB: HMDB0039885)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039885)

Emulsifier (HMDB: HMDB0039885)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0075 g/L	ALOGPS
logP	5.94	ALOGPS
logP	6.62	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.89 m³·mol⁻¹	ChemAxon
Polarizability	41.3 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
DeepCCS	[M+H]+	188.876	30932474
DeepCCS	[M-H]-	186.327	30932474
DeepCCS	[M-2H]-	220.84	30932474
DeepCCS	[M+Na]+	197.13	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyneogrifolin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=C(O)C=C1C	4189.9	Standard polar	33892256
3-Hydroxyneogrifolin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=C(O)C=C1C	2732.9	Standard non polar	33892256
3-Hydroxyneogrifolin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=C(O)C=C1C	2820.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyneogrifolin,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C(O)=C1O[Si](C)(C)C	2778.0	Semi standard non polar	33892256
3-Hydroxyneogrifolin,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C(O[Si](C)(C)C)=C1O	2738.9	Semi standard non polar	33892256
3-Hydroxyneogrifolin,1TMS,isomer #3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C)C(O)=C1O	2786.7	Semi standard non polar	33892256
3-Hydroxyneogrifolin,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	2740.4	Semi standard non polar	33892256
3-Hydroxyneogrifolin,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2721.3	Semi standard non polar	33892256
3-Hydroxyneogrifolin,2TMS,isomer #3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	2707.3	Semi standard non polar	33892256
3-Hydroxyneogrifolin,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2723.2	Semi standard non polar	33892256
3-Hydroxyneogrifolin,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C	3015.9	Semi standard non polar	33892256
3-Hydroxyneogrifolin,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O	2966.8	Semi standard non polar	33892256
3-Hydroxyneogrifolin,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O	3035.0	Semi standard non polar	33892256
3-Hydroxyneogrifolin,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(O)=C1O[Si](C)(C)C(C)(C)C	3194.6	Semi standard non polar	33892256
3-Hydroxyneogrifolin,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3165.8	Semi standard non polar	33892256
3-Hydroxyneogrifolin,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	3165.5	Semi standard non polar	33892256
3-Hydroxyneogrifolin,3TBDMS,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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3365.2	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 - 3-Hydroxyneogrifolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0570-4973000000-913cb9dad6d632292f74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyneogrifolin GC-MS (3 TMS) - 70eV, Positive	splash10-0002-3300690000-60195216ab819e7a9fe6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyneogrifolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyneogrifolin 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 - 3-Hydroxyneogrifolin 10V, Positive-QTOF	splash10-0002-0419000000-e586c3725ba3c189f67a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 20V, Positive-QTOF	splash10-106r-2921000000-77a8a24211da7dd825cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 40V, Positive-QTOF	splash10-0gb9-9750000000-c369980e7fe3a14ded22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 10V, Negative-QTOF	splash10-0006-0009000000-bee88434edf387865b0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 20V, Negative-QTOF	splash10-0006-0119000000-974e994d037ce72c884d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 40V, Negative-QTOF	splash10-000i-2962000000-e63a89a156f8940ba1e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 10V, Positive-QTOF	splash10-0002-1936000000-5fae4eba63743590c7ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 20V, Positive-QTOF	splash10-0a4i-4921000000-3b729689b5ef34456291	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 40V, Positive-QTOF	splash10-0aor-6910000000-44b4826007811a584934	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 10V, Negative-QTOF	splash10-0006-0009000000-ac6607003a942882fb06	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 20V, Negative-QTOF	splash10-0006-0519000000-845aace38b3aa9405f25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyneogrifolin 40V, Negative-QTOF	splash10-0udi-2930000000-b5977fb8ccf91507c76c	2021-09-24	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

FDB019544

KNApSAcK ID

C00036550

Chemspider ID

4476903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318298

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 3-Hydroxyneogrifolin (HMDB0039885)

MOL for HMDB0039885 (3-Hydroxyneogrifolin)

3D MOL for HMDB0039885 (3-Hydroxyneogrifolin)

3D SDF for HMDB0039885 (3-Hydroxyneogrifolin)

3D-SDF for HMDB0039885 (3-Hydroxyneogrifolin)

PDB for HMDB0039885 (3-Hydroxyneogrifolin)

3D PDB for HMDB0039885 (3-Hydroxyneogrifolin)

SMILES for HMDB0039885 (3-Hydroxyneogrifolin)

INCHI for HMDB0039885 (3-Hydroxyneogrifolin)

Structure for HMDB0039885 (3-Hydroxyneogrifolin)

3D Structure for HMDB0039885 (3-Hydroxyneogrifolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra