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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:23:37 UTC

Update Date

2021-09-26 23:14:54 UTC

HMDB ID

HMDB0258169

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Schisanhenol

Description

Schisanhenol belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review a significant number of articles have been published on Schisanhenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Schisanhenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Schisanhenol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171513002D          

 29 31  0  0  0  0            999 V2000
   -1.1813   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -3.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -2.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -3.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0258169
     RDKit          3D
Schisanhenol
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.0850   -2.4796   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.8092   -1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -1.9474   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.6998   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.1278   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.3567   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.5861   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -1.8995   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.3868   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -3.6446   -1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -4.7191   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.2113   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.4597   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.6523   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.6329    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.8292    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    2.0646    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.5791    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.5891    1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -2.5265    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.8060    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.9534    0.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -2.1700    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    2.6901   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    2.7535   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    4.1751   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.4306    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    3.6496    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.4126    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -1.4529   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -2.5997    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -3.1936   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -0.4036   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -2.7163   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -5.5718   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -4.9376   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -4.4357    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    2.5792   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    2.3381   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    1.9728    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    2.8911    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -3.3750    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -2.0564   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.9769    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.3928    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -2.1739    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -3.2102    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    2.7416   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    3.5510   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    2.0836   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    4.8611   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    4.4180   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    4.2621   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    2.0285    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    3.8181    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    4.5285    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    3.3543    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    1.3391    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    1.7929   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  9  3  1  0
 21 12  1  0
 29  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END

  Mrv1533004171513002D          

 29 31  0  0  0  0            999 V2000
   -1.1813   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -3.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -2.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -3.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258169

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)C(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3

> <INCHI_KEY>
FYSHYFPJBONYCQ-UHFFFAOYSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.487

> <EXACT_MASS>
402.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24707950100888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.554841926666667

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.61534182232847

> <JCHEM_PKA_STRONGEST_BASIC>
-4.230290473251531

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
112.07049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258169
     RDKit          3D
Schisanhenol
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.0850   -2.4796   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.8092   -1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -1.9474   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.6998   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.1278   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.3567   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.5861   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -1.8995   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.3868   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -3.6446   -1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -4.7191   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.2113   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.4597   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.6523   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.6329    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.8292    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    2.0646    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.5791    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.5891    1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -2.5265    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.8060    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.9534    0.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -2.1700    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    2.6901   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    2.7535   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    4.1751   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.4306    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    3.6496    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.4126    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -1.4529   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -2.5997    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -3.1936   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -0.4036   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -2.7163   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -5.5718   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -4.9376   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -4.4357    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    2.5792   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    2.3381   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    1.9728    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    2.8911    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -3.3750    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -2.0564   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.9769    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.3928    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -2.1739    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -3.2102    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    2.7416   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    3.5510   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    2.0836   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    4.8611   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    4.4180   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    4.2621   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    2.0285    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    3.8181    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    4.5285    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    3.3543    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    1.3391    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    1.7929   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  9  3  1  0
 21 12  1  0
 29  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.205  -2.131   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.116  -3.220   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.371  -2.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.258  -0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.258   0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.346   1.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.757   3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.886   1.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.476   3.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.975   0.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.975  -0.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.463  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.862  -2.821   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.349  -3.220   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.438  -2.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.773  -3.910   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.171  -5.398   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.659  -5.796   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.285  -3.512   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.196  -4.601   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.595  -6.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.886  -2.024   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.346  -2.024   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.948  -3.512   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.647  -4.884   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.460  -3.910   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.062  -5.398   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.426  -5.796   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   12   24                                                  
CONECT   24   23    5   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0258169
HETATM    1  C1  UNL     1      -5.085  -2.480  -0.928  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.732  -2.809  -1.142  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.698  -1.947  -0.837  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.933  -0.700  -0.301  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.884   0.128  -0.009  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.593  -0.357  -0.278  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.321  -1.586  -0.817  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.993  -1.900  -1.048  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.400  -2.387  -1.094  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.150  -3.645  -1.636  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.969  -4.719  -0.719  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.731   0.211  -0.043  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.313   1.460  -0.373  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.632   1.652  -0.098  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.363   0.633   0.494  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.690   0.829   0.766  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.292   2.065   0.440  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.747  -0.579   0.807  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.483  -1.589   1.398  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.141  -2.526   0.559  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.421  -0.806   0.547  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.743  -1.953   0.853  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.105  -2.170   2.110  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.777   2.690  -0.921  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.747   2.753  -0.801  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.118   4.175  -1.228  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.270   2.431   0.551  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.841   3.650   1.265  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.423   1.413   0.492  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.287  -1.453  -1.275  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.323  -2.600   0.159  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.720  -3.194  -1.525  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.969  -0.404  -0.123  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.386  -2.716  -1.459  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.589  -5.572  -1.020  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.117  -4.938  -0.682  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.268  -4.436   0.308  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.138   2.579  -0.324  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.141   2.338  -0.625  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.368   1.973   0.699  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.896   2.891   1.070  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.480  -3.375   0.275  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.456  -2.056  -0.408  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.027  -2.977   1.048  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.427  -1.393   2.824  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.981  -2.174   1.911  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.333  -3.210   2.484  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.998   2.742  -2.008  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.260   3.551  -0.417  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.159   2.084  -1.569  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.404   4.861  -0.688  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.159   4.418  -1.025  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.840   4.262  -2.305  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.465   2.028   1.223  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.849   3.818   0.799  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.191   4.529   1.188  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.046   3.354   2.320  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.934   1.339   1.454  1.00  0.00           H  
HETATM   59  H30 UNL     1      -3.113   1.793  -0.317  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   33
CONECT    5    6    6   29
CONECT    6    7   12
CONECT    7    8    9    9
CONECT    8   34
CONECT    9   10
CONECT   10   11
CONECT   11   35   36   37
CONECT   12   13   13   21
CONECT   13   14   24
CONECT   14   15   15   38
CONECT   15   16   18
CONECT   16   17
CONECT   17   39   40   41
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   42   43   44
CONECT   21   22
CONECT   22   23
CONECT   23   45   46   47
CONECT   24   25   48   49
CONECT   25   26   27   50
CONECT   26   51   52   53
CONECT   27   28   29   54
CONECT   28   55   56   57
CONECT   29   58   59
END

HMDB0258169
     RDKit          3D
Schisanhenol
 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.0850   -2.4796   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.8092   -1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -1.9474   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.6998   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.1278   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.3567   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.5861   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -1.8995   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.3868   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -3.6446   -1.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -4.7191   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.2113   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.4597   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.6523   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.6329    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.8292    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    2.0646    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.5791    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.5891    1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -2.5265    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5887   -5.5718   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1408    2.3381   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    1.9728    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    2.8911    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -3.3750    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -2.0564   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.9769    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.3928    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -2.1739    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -3.2102    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₆

Average Molecular Weight

402.487

Monoisotopic Molecular Weight

402.204238686

IUPAC Name

4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol

Traditional Name

4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)C(C)C2

InChI Identifier

InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3

InChI Key

FYSHYFPJBONYCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258169)

Process

Not Available

Role

Not Available

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
logP	4.09	ALOGPS
logP	4.55	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.07 m³·mol⁻¹	ChemAxon
Polarizability	44.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.678	30932474
DeepCCS	[M-H]-	187.32	30932474
DeepCCS	[M-2H]-	221.368	30932474
DeepCCS	[M+Na]+	196.476	30932474
AllCCS	[M+H]+	197.1	32859911
AllCCS	[M+H-H2O]+	194.7	32859911
AllCCS	[M+NH4]+	199.3	32859911
AllCCS	[M+Na]+	199.9	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Schisanhenol	COC1=CC2=C(C(O)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)C(C)C2	4466.1	Standard polar	33892256
Schisanhenol	COC1=CC2=C(C(O)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)C(C)C2	2832.7	Standard non polar	33892256
Schisanhenol	COC1=CC2=C(C(O)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)C(C)C2	2669.7	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 - Schisanhenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0009000000-a66364090a800fc39764	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schisanhenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schisanhenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schisanhenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

383320

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

433451

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Schisanhenol (HMDB0258169)

MOL for HMDB0258169 (Schisanhenol)

3D MOL for HMDB0258169 (Schisanhenol)

3D SDF for HMDB0258169 (Schisanhenol)

3D-SDF for HMDB0258169 (Schisanhenol)

PDB for HMDB0258169 (Schisanhenol)

3D PDB for HMDB0258169 (Schisanhenol)

SMILES for HMDB0258169 (Schisanhenol)

INCHI for HMDB0258169 (Schisanhenol)

Structure for HMDB0258169 (Schisanhenol)

3D Structure for HMDB0258169 (Schisanhenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra