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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:37 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030081

Secondary Accession Numbers

HMDB30081

Metabolite Identification

Common Name

Carissanol

Description

Carissanol belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. Based on a literature review very few articles have been published on Carissanol.

Structure

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


  Mrv0541 05061305002D          

 27 29  0  0  0  0            999 V2000
    2.7452    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    4.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    5.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    5.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0030081
     RDKit          3D
Carissanol
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.5636    3.9317    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    2.9710   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    1.6945   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    1.2118   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.0629   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -0.6296   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.2837    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.3454    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.7255    2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.9668    2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -2.2801    2.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.0379    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -3.4205    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -1.9641   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.8649   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.1223   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.9620   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    1.3652   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    2.4453   -1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    0.6622   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    1.0518    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    0.3307    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.4232    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.8786   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -0.4277   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435    0.8548   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654    1.3171   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    4.4083   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    4.7154    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    3.5021    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    1.8655   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -1.2092   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.2993   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -1.9290    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.6574    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.1999    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.6941    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -3.2072    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -3.6358   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -2.4293   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.7971    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.3630   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    1.5396   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.9877   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.2521    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -0.7031    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    0.8420    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -0.9937    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -1.9025   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -1.1073   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    0.7366   -1.3147 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 12  7  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
M  END


  Mrv0541 05061305002D          

 27 29  0  0  0  0            999 V2000
    2.7452    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    4.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    5.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    5.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25 17  1  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030081

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC2COC(O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3

> <INCHI_KEY>
LHQJDCXEZZAFKD-UHFFFAOYSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17044299727304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.090551405333334

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.444441357001361

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.869872746695377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.809196239565215

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
98.1591

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030081
     RDKit          3D
Carissanol
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.5636    3.9317    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    2.9710   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    1.6945   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    1.2118   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.0629   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -0.6296   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.2837    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.3454    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.7255    2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.9668    2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -2.2801    2.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.0379    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -3.4205    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -1.9641   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.8649   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.1223   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.9620   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    1.3652   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    2.4453   -1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    0.6622   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    1.0518    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    0.3307    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.4232    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.8786   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -0.4277   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435    0.8548   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654    1.3171   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    4.4083   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    4.7154    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    3.5021    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    1.8655   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -1.2092   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.2993   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -1.9290    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.6574    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.1999    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.6941    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -3.2072    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -3.6358   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -2.4293   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.7971    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.3630   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    1.5396   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.9877   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.2521    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -0.7031    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    0.8420    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -0.9937    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -1.9025   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -1.1073   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    0.7366   -1.3147 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 12  7  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.124   0.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.595   9.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.414   0.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.997   6.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.730  -0.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.521   7.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.238   2.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.371   2.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.534   6.876   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.979   4.267   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.179   0.753   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.094   1.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.503   5.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.703   2.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.195  -0.398   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.552   8.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.515   1.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.058   8.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.195   2.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.949   3.122   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.339  -1.429   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.076  10.125   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.659   2.693   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.918   4.267   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.980   1.584   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.088   9.485   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.719   0.753   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    5   12                                                       
CONECT    4    6   13                                                       
CONECT    5    3   15                                                       
CONECT    6    4   16                                                       
CONECT    7   12   14                                                       
CONECT    8   12   17                                                       
CONECT    9   13   18                                                       
CONECT   10   13   20                                                       
CONECT   11   14   27                                                       
CONECT   12    3    7    8                                                  
CONECT   13    4    9   10                                                  
CONECT   14    7   11   20                                                  
CONECT   15    5   17   21                                                  
CONECT   16    6   18   22                                                  
CONECT   17    8   15   25                                                  
CONECT   18    9   16   26                                                  
CONECT   19   20   23   27                                                  
CONECT   20   10   14   19   24                                             
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25    1   17                                                       
CONECT   26    2   18                                                       
CONECT   27   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030081
HETATM    1  C1  UNL     1      -3.564   3.932   0.313  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.482   2.971  -0.150  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.147   1.695  -0.530  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.846   1.212  -0.499  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.529  -0.063  -0.882  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.142  -0.630  -0.863  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.830  -1.284   0.425  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.881  -0.345   1.621  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.105  -0.726   2.511  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.582  -1.967   2.129  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.848  -2.280   2.566  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.405  -2.038   0.618  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.009  -3.421   0.462  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.571  -1.964  -0.201  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.413  -0.865  -0.505  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.169  -0.122  -1.650  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.923   0.962  -2.046  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.000   1.365  -1.278  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.796   2.445  -1.620  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.275   0.662  -0.144  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.350   1.052   0.637  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.661   0.331   1.833  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.509  -0.423   0.239  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.546  -0.879  -1.309  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.871  -0.428  -1.356  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.143   0.855  -0.963  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.465   1.317  -1.005  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.988   4.408  -0.490  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.141   4.715   0.852  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.863   3.502   1.072  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.074   1.866  -0.163  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.962  -1.209  -1.758  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.485   0.299  -0.946  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.767  -1.929   0.634  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.546   0.657   1.222  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.874  -0.200   2.042  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.100  -2.694   2.668  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.959  -3.207   2.880  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.079  -3.636  -0.482  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.289  -2.429  -1.211  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.268  -2.797   0.184  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.338  -0.363  -2.333  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.731   1.540  -2.940  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.609   2.988  -2.466  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.687   0.252   2.392  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.972  -0.703   1.605  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.432   0.842   2.421  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.701  -0.994   1.113  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.383  -1.902  -1.631  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.653  -1.107  -1.702  1.00  0.00           H  
HETATM   51  H24 UNL     1      -7.222   0.737  -1.315  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   32   33
CONECT    7    8   12   34
CONECT    8    9   35   36
CONECT    9   10
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   40   41
CONECT   15   16   16   23
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   20
CONECT   19   44
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   45   46   47
CONECT   23   48
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27
CONECT   27   51
END

HMDB0030081
     RDKit          3D
Carissanol
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.5636    3.9317    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    2.9710   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    1.6945   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    1.2118   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.0629   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -0.6296   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.2837    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.3454    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.7255    2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.9668    2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -2.2801    2.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.0379    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -3.4205    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -1.9641   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.8649   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.1223   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.9620   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    1.3652   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    2.4453   -1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    0.6622   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    1.0518    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    0.3307    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.4232    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.8786   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -0.4277   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1435    0.8548   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654    1.3171   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    4.4083   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    4.7154    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    3.5021    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    1.8655   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -1.2092   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.2993   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -1.9290    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.6574    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.1999    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.6941    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -3.2072    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -3.6358   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -2.4293   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.7971    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.3630   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    1.5396   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.9877   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.2521    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -0.7031    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    0.8420    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -0.9937    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -1.9025   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -1.1073   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    0.7366   -1.3147 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 12  7  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Bis(4-hydroxy-3-methoxybenzyl)tetrahydro-2,3-furandiol	HMDB
4,4',8,9-Tetrahydroxy-3,3'-dimethoxy-9,9'-epoxylignan	HMDB
Tetrahydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2,3-furandiol, 9ci	HMDB

Chemical Formula

C₂₀H₂₄O₇

Average Molecular Weight

376.4004

Monoisotopic Molecular Weight

376.152203122

IUPAC Name

3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol

Traditional Name

3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol

CAS Registry Number

87402-76-4

SMILES

COC1=C(O)C=CC(CC2COC(O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3

InChI Key

LHQJDCXEZZAFKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactols

Alternative Parents

Substituents

Dibenzylbutyrolactol
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Organoheterocyclic compound
Ether
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030081)
Cytoplasm (HMDB: HMDB0030081)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030081)

Source

Endogenous

Endogenous (HMDB: HMDB0030081)

Plant

Plant (HMDB: HMDB0030081)

Exogenous

Food

Food (HMDB: HMDB0030081)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030081)

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	238.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	1.35	ALOGPS
logP	2.09	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.16 m³·mol⁻¹	ChemAxon
Polarizability	38.17 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.188	31661259
DarkChem	[M-H]-	190.115	31661259
DeepCCS	[M+H]+	194.284	30932474
DeepCCS	[M-H]-	191.926	30932474
DeepCCS	[M-2H]-	226.226	30932474
DeepCCS	[M+Na]+	202.29	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	193.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.68 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7285 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1671.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	149.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	442.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	341.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	314.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	841.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	392.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	888.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	287.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	263.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	57.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carissanol	COC1=C(O)C=CC(CC2COC(O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1	5302.4	Standard polar	33892256
Carissanol	COC1=C(O)C=CC(CC2COC(O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1	3265.1	Standard non polar	33892256
Carissanol	COC1=C(O)C=CC(CC2COC(O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1	3226.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carissanol,1TMS,isomer #1	COC1=CC(CC2(O)C(CC3=CC=C(O[Si](C)(C)C)C(OC)=C3)COC2O)=CC=C1O	3212.5	Semi standard non polar	33892256
Carissanol,1TMS,isomer #2	COC1=CC(CC2COC(O[Si](C)(C)C)C2(O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3169.3	Semi standard non polar	33892256
Carissanol,1TMS,isomer #3	COC1=CC(CC2COC(O)C2(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3192.0	Semi standard non polar	33892256
Carissanol,1TMS,isomer #4	COC1=CC(CC2COC(O)C2(O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3188.5	Semi standard non polar	33892256
Carissanol,2TMS,isomer #1	COC1=CC(CC2(O[Si](C)(C)C)C(CC3=CC=C(O[Si](C)(C)C)C(OC)=C3)COC2O)=CC=C1O	3156.0	Semi standard non polar	33892256
Carissanol,2TMS,isomer #2	COC1=CC(CC2(O)C(CC3=CC=C(O[Si](C)(C)C)C(OC)=C3)COC2O[Si](C)(C)C)=CC=C1O	3124.6	Semi standard non polar	33892256
Carissanol,2TMS,isomer #3	COC1=CC(CC2COC(O)C2(O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3158.5	Semi standard non polar	33892256
Carissanol,2TMS,isomer #4	COC1=CC(CC2COC(O[Si](C)(C)C)C2(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3110.1	Semi standard non polar	33892256
Carissanol,2TMS,isomer #5	COC1=CC(CC2COC(O[Si](C)(C)C)C2(O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3109.9	Semi standard non polar	33892256
Carissanol,2TMS,isomer #6	COC1=CC(CC2COC(O)C2(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3138.0	Semi standard non polar	33892256
Carissanol,3TMS,isomer #1	COC1=CC(CC2(O[Si](C)(C)C)C(CC3=CC=C(O[Si](C)(C)C)C(OC)=C3)COC2O[Si](C)(C)C)=CC=C1O	3074.0	Semi standard non polar	33892256
Carissanol,3TMS,isomer #2	COC1=CC(CC2COC(O)C2(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3136.4	Semi standard non polar	33892256
Carissanol,3TMS,isomer #3	COC1=CC(CC2COC(O[Si](C)(C)C)C2(O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3100.3	Semi standard non polar	33892256
Carissanol,3TMS,isomer #4	COC1=CC(CC2COC(O[Si](C)(C)C)C2(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3060.9	Semi standard non polar	33892256
Carissanol,4TMS,isomer #1	COC1=CC(CC2COC(O[Si](C)(C)C)C2(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3073.1	Semi standard non polar	33892256
Carissanol,1TBDMS,isomer #1	COC1=CC(CC2(O)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)COC2O)=CC=C1O	3477.2	Semi standard non polar	33892256
Carissanol,1TBDMS,isomer #2	COC1=CC(CC2COC(O[Si](C)(C)C(C)(C)C)C2(O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3464.3	Semi standard non polar	33892256
Carissanol,1TBDMS,isomer #3	COC1=CC(CC2COC(O)C2(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3492.9	Semi standard non polar	33892256
Carissanol,1TBDMS,isomer #4	COC1=CC(CC2COC(O)C2(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3465.4	Semi standard non polar	33892256
Carissanol,2TBDMS,isomer #1	COC1=CC(CC2(O[Si](C)(C)C(C)(C)C)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)COC2O)=CC=C1O	3690.4	Semi standard non polar	33892256
Carissanol,2TBDMS,isomer #2	COC1=CC(CC2(O)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)COC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3645.1	Semi standard non polar	33892256
Carissanol,2TBDMS,isomer #3	COC1=CC(CC2COC(O)C2(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3664.7	Semi standard non polar	33892256
Carissanol,2TBDMS,isomer #4	COC1=CC(CC2COC(O[Si](C)(C)C(C)(C)C)C2(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3640.0	Semi standard non polar	33892256
Carissanol,2TBDMS,isomer #5	COC1=CC(CC2COC(O[Si](C)(C)C(C)(C)C)C2(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3622.7	Semi standard non polar	33892256
Carissanol,2TBDMS,isomer #6	COC1=CC(CC2COC(O)C2(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3668.0	Semi standard non polar	33892256
Carissanol,3TBDMS,isomer #1	COC1=CC(CC2(O[Si](C)(C)C(C)(C)C)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)COC2O[Si](C)(C)C(C)(C)C)=CC=C1O	3827.7	Semi standard non polar	33892256
Carissanol,3TBDMS,isomer #2	COC1=CC(CC2COC(O)C2(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3868.0	Semi standard non polar	33892256
Carissanol,3TBDMS,isomer #3	COC1=CC(CC2COC(O[Si](C)(C)C(C)(C)C)C2(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3814.1	Semi standard non polar	33892256
Carissanol,3TBDMS,isomer #4	COC1=CC(CC2COC(O[Si](C)(C)C(C)(C)C)C2(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3809.5	Semi standard non polar	33892256
Carissanol,4TBDMS,isomer #1	COC1=CC(CC2COC(O[Si](C)(C)C(C)(C)C)C2(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3966.4	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 - Carissanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n1-0916000000-58c299bf03f3d9d9fd55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissanol GC-MS (4 TMS) - 70eV, Positive	splash10-0fdk-3021139000-4803de68080a36ae1110	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carissanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 10V, Positive-QTOF	splash10-004i-0319000000-a85e8a697d02437ebedb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 20V, Positive-QTOF	splash10-002r-0947000000-93e284dc88fb34f9d7b0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 40V, Positive-QTOF	splash10-000i-1901000000-8ea1a9ad807b26614543	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 10V, Negative-QTOF	splash10-004r-0069000000-77878deb0720c1b82eb4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 20V, Negative-QTOF	splash10-002r-0349000000-cd349eb365410d157ea5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 40V, Negative-QTOF	splash10-05i9-1944000000-36e040e71f990dbe003d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 10V, Positive-QTOF	splash10-004i-0309000000-9f650d6c144785a94ca2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 20V, Positive-QTOF	splash10-0a4i-1901000000-6d8d5d7781452f7b6ae6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 40V, Positive-QTOF	splash10-052r-1920000000-86e4ce923f04de40b694	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 10V, Negative-QTOF	splash10-004i-0039000000-cce86cc8dce9f0b7838e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 20V, Negative-QTOF	splash10-00di-1329000000-0714af15b15a8006f8dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carissanol 40V, Negative-QTOF	splash10-00di-0659000000-a4bbf82da6c495b3b30f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB001392

KNApSAcK ID

C00053924

Chemspider ID

302138

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

340931

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813521

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Carissanol (HMDB0030081)

MOL for HMDB0030081 (Carissanol)

3D MOL for HMDB0030081 (Carissanol)

3D SDF for HMDB0030081 (Carissanol)

3D-SDF for HMDB0030081 (Carissanol)

PDB for HMDB0030081 (Carissanol)

3D PDB for HMDB0030081 (Carissanol)

SMILES for HMDB0030081 (Carissanol)

INCHI for HMDB0030081 (Carissanol)

Structure for HMDB0030081 (Carissanol)

3D Structure for HMDB0030081 (Carissanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra