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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:43:27 UTC

Update Date

2021-09-24 05:43:27 UTC

HMDB ID

HMDB0303927

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Schisandrol B

Description

(9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol 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 very few articles have been published on (9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol.

Structure

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


  Mrv1533007131514022D          

 31 34  0  0  1  0            999 V2000
    1.0525   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    4.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    4.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -0.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4087    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2421   -0.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    3.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    3.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  6  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  1  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 22  1  0  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 12 31  1  1  0  0  0
M  END

HMDB0303927
     RDKit          3D
Schisandrol B
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2041   -4.8058    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210   -3.6083   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -2.5046   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -2.5485    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -1.4622    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -0.3059   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.1986   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.0093   -1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    1.3376   -2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -1.3237   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.2380   -1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8230   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.0509   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.5187   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.8791   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    3.7303   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2009    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8419    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    1.2074    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.8971    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    4.2364    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    5.4630    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    5.1108   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.8453   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -0.4510   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8405   -1.5621   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.7128    1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6721   -1.1994    2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.4883    1.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.7899    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -4.6140    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -5.5530    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -5.2918   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -3.4606    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    2.1075   -3.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    1.7472   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    0.3979   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.2545   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -0.9229    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.4612   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    3.2949   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    1.1520    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.1743    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.4609    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    6.0153    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    6.0906   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.6997   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.5523   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.4951   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -2.5414   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.4011   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -1.5706   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.5861    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.2254    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -2.2342    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.1429    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -2.7180    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -1.9494    2.3197 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
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 10  3  1  0
 18 13  1  0
 30  5  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  1
 26 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
M  END


  Mrv1533007131514022D          

 31 34  0  0  1  0            999 V2000
    1.0525   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    4.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    4.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -0.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4087    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2421   -0.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    3.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    3.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  6  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  1  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 22  1  0  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 12 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303927

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1

> <INCHI_KEY>
ZWRRJEICIPUPHZ-SFDCACGMSA-N

> <FORMULA>
C23H28O7

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
416.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.19442690051507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3241047566666664

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.63955577923825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.956458302161189

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
111.07539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gomisin A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303927
     RDKit          3D
Schisandrol B
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2041   -4.8058    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210   -3.6083   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -2.5046   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -2.5485    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -1.4622    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -0.3059   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.1986   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.0093   -1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    1.3376   -2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -1.3237   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.2380   -1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8230   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.0509   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.5187   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.8791   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    3.7303   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2009    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8419    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    1.2074    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.8971    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    4.2364    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    5.4630    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    5.1108   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.8453   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -0.4510   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8405   -1.5621   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.7128    1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6721   -1.1994    2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.4883    1.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.7899    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -4.6140    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -5.5530    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -5.2918   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -3.4606    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    2.1075   -3.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    1.7472   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    0.3979   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.2545   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -0.9229    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.4612   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    3.2949   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    1.1520    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.1743    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.4609    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    6.0153    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    6.0906   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.6997   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.5523   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.4951   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -2.5414   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.4011   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -1.5706   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.5861    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.2254    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -2.2342    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.1429    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -2.7180    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -1.9494    2.3197 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
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 10  3  1  0
 18 13  1  0
 30  5  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  1
 26 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.965  -1.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.518  -0.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.742   5.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.908   9.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.139   8.602   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.483   7.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.168   0.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.777   2.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.680   3.956   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.755   1.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.228   5.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.505  -0.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.763   2.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.350   3.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.673   5.496   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.553   3.526   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.527   3.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.013   3.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.336   6.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.789   4.863   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.006   5.484   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.751   4.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.991   0.357   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.185  -1.270   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.218   6.045   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.794   7.910   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.875   6.825   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.828   6.611   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.061   3.839   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.824   6.003   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       3.552  -1.177   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   23                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   12   13                                                       
CONECT    8   13   16                                                       
CONECT    9   14   15                                                       
CONECT   10   14   23                                                       
CONECT   11   29   30                                                       
CONECT   12    1    7   23   31                                             
CONECT   13    7    8   17                                                  
CONECT   14    9   10   18                                                  
CONECT   15    9   19   25                                                  
CONECT   16    8   20   29                                                  
CONECT   17   13   18   22                                                  
CONECT   18   14   17   21                                                  
CONECT   19   15   21   26                                                  
CONECT   20   16   22   30                                                  
CONECT   21   18   19   27                                                  
CONECT   22   17   20   28                                                  
CONECT   23    2   10   12   24                                             
CONECT   24   23                                                            
CONECT   25    3   15                                                       
CONECT   26    4   19                                                       
CONECT   27    5   21                                                       
CONECT   28    6   22                                                       
CONECT   29   11   16                                                       
CONECT   30   11   20                                                       
CONECT   31   12                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303927
HETATM    1  C1  UNL     1       2.204  -4.806   0.436  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.621  -3.608  -0.194  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.794  -2.505  -0.155  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.574  -2.549   0.486  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.236  -1.462   0.526  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.228  -0.306  -0.109  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.428  -0.199  -0.769  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.720   1.009  -1.367  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.395   1.338  -2.699  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.223  -1.324  -0.785  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.436  -1.238  -1.437  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.574  -0.823  -0.679  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.326   1.051  -0.212  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.582   1.519  -0.588  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.738   2.879  -0.646  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.684   3.730  -0.339  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.562   3.201   0.038  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.751   1.842   0.109  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.915   1.207   0.489  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.193   0.897   1.862  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.438   4.236   0.290  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.725   5.463   0.108  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.564   5.111  -0.318  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.848   0.845  -0.915  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.101  -0.451  -0.222  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.841  -1.562  -1.246  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.525  -0.713   1.089  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.672  -1.199   2.015  1.00  0.00           C  
HETATM   29  O7  UNL     1      -2.133   0.488   1.722  1.00  0.00           O  
HETATM   30  C23 UNL     1      -1.489  -1.790   1.234  1.00  0.00           C  
HETATM   31  H1  UNL     1       1.902  -4.614   1.506  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.020  -5.553   0.494  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.353  -5.292  -0.107  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.218  -3.461   0.982  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.075   2.108  -3.095  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.370   1.747  -2.723  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.400   0.398  -3.304  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.809   0.254  -0.870  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.390  -0.923   0.413  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.458  -1.461  -0.905  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.718   3.295  -0.940  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.333   1.152   2.476  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.466  -0.174   1.902  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.125   1.461   2.142  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.638   6.015   1.058  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.199   6.091  -0.674  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.916   0.700  -2.027  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.668   1.552  -0.665  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.238  -0.495  -0.115  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.113  -2.541  -0.814  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.605  -1.401  -2.066  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.827  -1.571  -1.633  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.564  -0.586   1.873  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.318  -1.225   3.060  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.888  -2.234   1.696  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.839   1.143   1.501  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.884  -2.718   0.791  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.222  -1.949   2.320  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   34
CONECT    5    6    6   30
CONECT    6    7   13
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   35   36   37
CONECT   10   11
CONECT   11   12
CONECT   12   38   39   40
CONECT   13   14   14   18
CONECT   14   15   24
CONECT   15   16   16   41
CONECT   16   17   23
CONECT   17   18   18   21
CONECT   18   19
CONECT   19   20
CONECT   20   42   43   44
CONECT   21   22
CONECT   22   23   45   46
CONECT   24   25   47   48
CONECT   25   26   27   49
CONECT   26   50   51   52
CONECT   27   28   29   30
CONECT   28   53   54   55
CONECT   29   56
CONECT   30   57   58
END

HMDB0303927
     RDKit          3D
Schisandrol B
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2041   -4.8058    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210   -3.6083   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -2.5046   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -2.5485    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -1.4622    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -0.3059   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.1986   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.0093   -1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    1.3376   -2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -1.3237   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.2380   -1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8230   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.0509   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.5187   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.8791   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    3.7303   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2009    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8419    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    1.2074    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.8971    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    4.2364    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    5.4630    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    5.1108   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.8453   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -0.4510   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8405   -1.5621   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.7128    1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6721   -1.1994    2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.4883    1.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.7899    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -4.6140    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -5.5530    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -5.2918   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -3.4606    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    2.1075   -3.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    1.7472   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    0.3979   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    0.2545   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -0.9229    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.4612   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    3.2949   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    1.1520    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.1743    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.4609    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    6.0153    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    6.0906   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.6997   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.5523   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.4951   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -2.5414   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.4011   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -1.5706   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.5861    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.2254    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -2.2342    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8842   -2.7180    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -1.9494    2.3197 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
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  1 32  1  0
  1 33  1  0
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 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TJN-101	MeSH
5,6,7,8-tetrahydro-1,2,3,12-Tetramethoxy-6,7-dimethyl-10,11-methylenedioxy-6-dibenzo(a,c)cyclooctenol	MeSH
Schisandrol b	MeSH
TJN 101	MeSH
Schizandrol b	MeSH
Gomisin a	MeSH

Chemical Formula

C₂₃H₂₈O₇

Average Molecular Weight

416.47

Monoisotopic Molecular Weight

416.183503242

IUPAC Name

(9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

Traditional Name

gomisin A

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O

InChI Identifier

InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1

InChI Key

ZWRRJEICIPUPHZ-SFDCACGMSA-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
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303927)

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	3.37	ALOGPS
logP	3.32	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.08 m³·mol⁻¹	ChemAxon
Polarizability	44.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	197.003	32859911
AllCCS	[M+H-H2O]+	194.472	32859911
AllCCS	[M+Na]+	200.0	32859911
AllCCS	[M+NH4]+	199.333	32859911
AllCCS	[M-H]-	206.55	32859911
AllCCS	[M+Na-2H]-	206.759	32859911
AllCCS	[M+HCOO]-	207.137	32859911
DeepCCS	[M+H]+	192.079	30932474
DeepCCS	[M-H]-	189.721	30932474
DeepCCS	[M-2H]-	223.106	30932474
DeepCCS	[M+Na]+	198.332	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 10V, Positive-QTOF	splash10-00kb-0009600000-1137a9881a30de89903e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 20V, Positive-QTOF	splash10-00kb-0009200000-5ef41b6c4a91b687bdba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 40V, Positive-QTOF	splash10-067i-0029000000-90f12e9f80022adaffab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 10V, Negative-QTOF	splash10-014i-0002900000-1310c70ea820d878e244	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 20V, Negative-QTOF	splash10-014j-0009300000-bf3328ec13d27bedd72d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 40V, Negative-QTOF	splash10-02di-2049000000-ab0fa4a7a49e872d4baa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 10V, Positive-QTOF	splash10-014i-0001900000-574dc00484e580d10b38	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 20V, Positive-QTOF	splash10-014j-0009600000-acc936689834e1111dc1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 40V, Positive-QTOF	splash10-0159-0019000000-0bcffa0b55621e658f73	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 10V, Negative-QTOF	splash10-014i-0000900000-f08ab4bdbf8d71932f30	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 20V, Negative-QTOF	splash10-014i-0008900000-f1eeadcb8048053cf4c7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schisandrol B 40V, Negative-QTOF	splash10-0f8a-1019000000-ff50052dbb2cd7b0a176	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB029992

KNApSAcK ID

C00041561

Chemspider ID

62023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1681171

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Schisandrol B (HMDB0303927)

MOL for HMDB0303927 (Schisandrol B)

3D MOL for HMDB0303927 (Schisandrol B)

3D SDF for HMDB0303927 (Schisandrol B)

3D-SDF for HMDB0303927 (Schisandrol B)

PDB for HMDB0303927 (Schisandrol B)

3D PDB for HMDB0303927 (Schisandrol B)

SMILES for HMDB0303927 (Schisandrol B)

INCHI for HMDB0303927 (Schisandrol B)

Structure for HMDB0303927 (Schisandrol B)

3D Structure for HMDB0303927 (Schisandrol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra