Hmdb loader

Showing metabocard for [6]-Gingerdiol (HMDB0303695)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:54:43 UTC
Update Date2021-09-24 03:54:43 UTC
HMDB IDHMDB0303695
Secondary Accession NumbersNone
Metabolite Identification
Common Name[6]-Gingerdiol
Description1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol belongs to the class of organic compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol. Based on a literature review very few articles have been published on 1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303695 ([6]-Gingerdiol)


  Mrv0541 02241215082D          

 21 21  0  0  0  0            999 V2000
   -3.5927   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 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
M  END
Download

3D MOL for HMDB0303695 ([6]-Gingerdiol)

HMDB0303695
     RDKit          3D
[6]-Gingerdiol
 49 49  0  0  0  0  0  0  0  0999 V2000
    7.0334   -0.5934    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    0.5220   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.0029   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.7942    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.3409    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.3683   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.4261   -1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    0.4224    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    1.3660    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    2.1041    1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.5714    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    1.5264   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.6732   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.3127   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -0.4951   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -0.9177   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.7231   -2.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -0.5680   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657   -0.9867    0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -0.5959    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.2349    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.3439   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -0.1607    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -1.0298    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    1.2210    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5427    1.0899   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.9359   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -0.5369   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -0.1685    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -1.6259    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -1.9762   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   -2.0802    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -1.0216   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    1.3742   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    1.0346    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.2472    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.0842   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.5580    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -0.1039    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    0.0030   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    2.0532    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    2.2453   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.6563   -2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -0.8021   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1406   -2.0436   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -1.0385    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646    0.5122    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855   -0.8769    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231    0.5093    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
M  END
Download

3D SDF for HMDB0303695 ([6]-Gingerdiol)


  Mrv0541 02241215082D          

 21 21  0  0  0  0            999 V2000
   -3.5927   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 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
M  END
> <DATABASE_ID>
HMDB0303695

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3

> <INCHI_KEY>
QYXKQNMJTHPKBP-UHFFFAOYSA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.4018

> <EXACT_MASS>
296.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8257678696295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.1803175429999997

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871448101532625

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27705761923528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208398973095154

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
84.24770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303695 ([6]-Gingerdiol)

HMDB0303695
     RDKit          3D
[6]-Gingerdiol
 49 49  0  0  0  0  0  0  0  0999 V2000
    7.0334   -0.5934    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    0.5220   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.0029   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.7942    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.3409    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.3683   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.4261   -1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    0.4224    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    1.3660    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    2.1041    1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.5714    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    1.5264   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.6732   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.3127   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -0.4951   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -0.9177   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.7231   -2.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -0.5680   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657   -0.9867    0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -0.5959    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.2349    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.3439   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -0.1607    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   -1.0298    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    1.2210    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5427    1.0899   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.9359   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -0.5369   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -0.1685    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -1.6259    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -1.9762   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   -2.0802    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -1.0216   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    1.3742   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    1.0346    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.2472    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.0842   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.5580    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -0.1039    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    0.0030   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    2.0532    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    2.2453   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.6563   -2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -0.8021   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1406   -2.0436   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -1.0385    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646    0.5122    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855   -0.8769    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231    0.5093    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
M  END
Download

PDB for HMDB0303695 ([6]-Gingerdiol)

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  C   UNK     0      -6.706  -0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.706   1.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.318   1.926   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.318   3.468   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.697  -1.157   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.078  -1.157   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.697   1.926   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.085   1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.085  -0.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.318  -1.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.318  -2.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.085  -3.468   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.697  -2.697   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.310  -3.468   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.078  -2.697   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.310  -3.468   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.697  -2.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.932  -3.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.318  -2.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.706  -3.468   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.697   3.345   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3                                                            
CONECT    5   13                                                            
CONECT    6   15                                                            
CONECT    7    8   21                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    5   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    6   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    7                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END
Download

3D PDB for HMDB0303695 ([6]-Gingerdiol)

COMPND    HMDB0303695
HETATM    1  C1  UNL     1       7.033  -0.593   0.331  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.100   0.522  -0.027  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.737   0.003  -0.472  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.069  -0.794   0.591  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.761  -1.341   0.183  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.682  -0.368  -0.196  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.003   0.426  -1.262  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.178   0.422   0.958  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.090   1.366   0.547  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.379   2.104   1.650  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.089   0.571   0.025  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.220   1.526  -0.396  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.318   0.673  -0.887  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.400   0.313  -2.208  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.446  -0.495  -2.652  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.391  -0.918  -1.728  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.443  -1.723  -2.146  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.327  -0.568  -0.400  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.266  -0.987   0.524  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.150  -0.596   1.878  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.273   0.235   0.001  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.067  -1.344  -0.471  1.00  0.00           H  
HETATM   23  H2  UNL     1       8.055  -0.161   0.407  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.778  -1.030   1.324  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.993   1.221   0.816  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.543   1.090  -0.873  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.145   0.936  -0.653  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.836  -0.537  -1.414  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.883  -0.169   1.522  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.707  -1.626   0.980  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.921  -1.976  -0.743  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.349  -2.080   0.932  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.823  -1.022  -0.553  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.905   1.374  -1.130  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.017   1.035   1.379  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.757  -0.247   1.755  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.347   2.084  -0.242  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.345   1.558   2.471  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.528  -0.104   0.784  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.859   0.003  -0.901  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.519   2.053   0.534  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.855   2.245  -1.160  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.653   0.656  -2.898  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.549  -0.802  -3.681  1.00  0.00           H  
HETATM   45  H24 UNL     1      -7.141  -2.044  -1.499  1.00  0.00           H  
HETATM   46  H25 UNL     1      -5.255  -1.039   2.362  1.00  0.00           H  
HETATM   47  H26 UNL     1      -6.065   0.512   1.962  1.00  0.00           H  
HETATM   48  H27 UNL     1      -7.085  -0.877   2.387  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.223   0.509   1.043  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34
CONECT    8    9   35   36
CONECT    9   10   11   37
CONECT   10   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   14   21
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   18
CONECT   17   45
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   46   47   48
CONECT   21   49
END
Download

SMILES for HMDB0303695 ([6]-Gingerdiol)

CCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1
Download

INCHI for HMDB0303695 ([6]-Gingerdiol)

InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H28O4
Average Molecular Weight296.4018
Monoisotopic Molecular Weight296.198759384
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
Traditional Name1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CAS Registry NumberNot Available
SMILES
CCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3
InChI KeyQYXKQNMJTHPKBP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentGingerdiols
Alternative Parents
Substituents
  • Gingerdiol
  • Fatty alcohol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Fatty acyl
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Indirect biological roleBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.16ALOGPS
logP3.18ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity84.25 m³·mol⁻¹ChemAxon
Polarizability34.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+177.36532859911
AllCCS[M+H-H2O]+174.1732859911
AllCCS[M+Na]+181.17632859911
AllCCS[M+NH4]+180.32532859911
AllCCS[M-H]-177.46532859911
AllCCS[M+Na-2H]-178.41832859911
AllCCS[M+HCOO]-179.60732859911
DeepCCS[M+H]+179.64130932474
DeepCCS[M-H]-177.28330932474
DeepCCS[M-2H]-210.16930932474
DeepCCS[M+Na]+185.73430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 10V, Positive-QTOFsplash10-004j-0190000000-95a489734cda136b6f212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 20V, Positive-QTOFsplash10-0h00-7890000000-d63edf95c7b49d19e3512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 40V, Positive-QTOFsplash10-052o-9520000000-479efcb16581139e1bda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 10V, Negative-QTOFsplash10-0002-0190000000-202498151080fe9147952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 20V, Negative-QTOFsplash10-002b-2980000000-443da560581db1ab2bcf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 40V, Negative-QTOFsplash10-0691-4920000000-bc1acbabd9d012540f892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 10V, Positive-QTOFsplash10-01r2-0290000000-52130c697b3ca14031df2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 20V, Positive-QTOFsplash10-01q0-3920000000-802c05aa760a66d3a5f32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 40V, Positive-QTOFsplash10-0079-6900000000-1d5f7f39e961a3a400e42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 10V, Negative-QTOFsplash10-0002-0090000000-de80ca8a29ac06eea5612021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 20V, Negative-QTOFsplash10-0002-3890000000-714bbd43d1956ef498c02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [6]-Gingerdiol 40V, Negative-QTOFsplash10-0550-5910000000-4764820059f8bc7a017b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018648
KNApSAcK IDNot Available
Chemspider ID4439828
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5275727
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available