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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:13 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030657

Secondary Accession Numbers

HMDB30657

Metabolite Identification

Common Name

Carinol

Description

Carinol belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Based on a literature review very few articles have been published on Carinol.

Structure

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

  Mrv0541 05061305252D          

 27 28  0  0  0  0            999 V2000
   -5.2738    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -2.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    3.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -3.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904    1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -3.5147    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
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  0  0  0  0
 26 18  1  0  0  0  0
 27  2  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0030657
     RDKit          3D
Carinol
 53 54  0  0  0  0  0  0  0  0999 V2000
    4.5376    3.2512    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.1093    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    0.9182    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.8068    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.3919    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.4428    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.8025   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -2.1420   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.4103   -2.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -0.7528   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.1219   -2.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -1.7254   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.5491    1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.6676   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    0.8520   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.0777   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    1.2492   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    1.1961   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    1.3720   -2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    0.9696   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.9237    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    0.6886    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    0.7980   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.4991    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -1.3938    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.1994    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -0.0566    2.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    3.7197    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    4.0461    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    3.0186   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.6532    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -1.1626    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.5505    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -0.0072   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -2.1428   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.9006   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -2.4497   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.4707   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -2.7476   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.6852   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -2.3794    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    1.2489   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    1.1604    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    1.1152   -3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.4287   -3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320    1.5405   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    1.3493    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    0.7681    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -0.3609    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.6196    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.4261    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -2.2606    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -0.8794    2.3550 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 10 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
 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
  9 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
M  END

  Mrv0541 05061305252D          

 27 28  0  0  0  0            999 V2000
   -5.2738    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -2.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    3.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -3.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904    1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -3.5147    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
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  0  0  0  0
 26 18  1  0  0  0  0
 27  2  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030657

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3

> <INCHI_KEY>
INPPVVSEQRZCLJ-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52121568332054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.2930717746666671

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.504625937125484

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896429793662293

> <JCHEM_PKA_STRONGEST_BASIC>
-2.639041942906026

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
100.63929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030657
     RDKit          3D
Carinol
 53 54  0  0  0  0  0  0  0  0999 V2000
    4.5376    3.2512    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.1093    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    0.9182    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.8068    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.3919    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.4428    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.8025   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -2.1420   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.4103   -2.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -0.7528   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.1219   -2.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -1.7254   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.5491    1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.6676   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    0.8520   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.0777   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    1.2492   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    1.1961   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    1.3720   -2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    0.9696   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.9237    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    0.6886    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    0.7980   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.4991    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -1.3938    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.1994    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -0.0566    2.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    3.7197    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    4.0461    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    3.0186   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.6532    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -1.1626    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.5505    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -0.0072   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -2.1428   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.9006   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -2.4497   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.4707   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -2.7476   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.6852   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -2.3794    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    1.2489   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    1.1604    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    1.1152   -3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.4287   -3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320    1.5405   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    1.3493    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    0.7681    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -0.3609    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.6196    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.4261    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -2.2606    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -0.8794    2.3550 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 10 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
 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
  9 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  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      -9.844   4.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.045  -6.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.293   4.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.709  -3.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.382   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.108  -4.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.602   2.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.179   2.948   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.133  -3.984   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.823  -1.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.489   0.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.823   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.691   3.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.222  -2.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.869   5.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.019  -5.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.268   4.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.531  -5.472   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.912  -0.319   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.887  -1.116   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.336   0.371   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.958   6.613   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.417  -7.358   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -1.408   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.755   3.638   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.442  -6.561   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3    5   13                                                       
CONECT    4    6   14                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7   13   15                                                       
CONECT    8   13   18                                                       
CONECT    9   14   19                                                       
CONECT   10   14   20                                                       
CONECT   11   15   21                                                       
CONECT   12   20   22                                                       
CONECT   13    3    7    8                                                  
CONECT   14    4    9   10                                                  
CONECT   15    7   11   20                                                  
CONECT   16    5   18   23                                                  
CONECT   17    6   19   24                                                  
CONECT   18    8   16   26                                                  
CONECT   19    9   17   27                                                  
CONECT   20   10   12   15   25                                             
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   20                                                            
CONECT   26    1   18                                                       
CONECT   27    2   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0030657
HETATM    1  C1  UNL     1       4.538   3.251   0.746  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.258   2.109   1.191  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.563   0.918   1.369  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.209   0.807   1.131  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.550  -0.392   1.318  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.092  -0.443   1.046  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.872  -0.802  -0.383  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.475  -2.142  -0.678  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.228  -2.410  -2.033  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.563  -0.753  -0.825  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.561  -1.122  -2.194  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.455  -1.725  -0.135  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.602  -1.549   1.214  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.025   0.668  -0.782  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.435   0.852  -1.199  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.689   1.078  -2.535  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.007   1.249  -2.898  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.019   1.196  -1.963  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.353   1.372  -2.345  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.768   0.970  -0.620  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.819   0.924   0.292  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.487   0.689   1.646  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.449   0.798  -0.257  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.255  -1.499   1.750  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.615  -1.394   1.991  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.280  -0.199   1.806  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.646  -0.057   2.038  1.00  0.00           O  
HETATM   28  H1  UNL     1       3.948   3.720   1.562  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.235   4.046   0.378  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.872   3.019  -0.110  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.658   1.653   0.798  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.633  -1.163   1.756  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.680   0.550   1.311  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.399  -0.007  -0.991  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.568  -2.143  -0.521  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.036  -2.901  -0.012  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.050  -2.450  -2.567  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.000  -0.471  -2.688  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.059  -2.748  -0.347  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.450  -1.685  -0.611  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.505  -2.379   1.719  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.373   1.249  -1.491  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.912   1.160   0.194  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.874   1.115  -3.254  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.214   1.429  -3.959  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.632   1.541  -3.299  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.684   1.349   2.019  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.408   0.768   2.294  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.152  -0.361   1.759  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.235   0.620   0.790  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.727  -2.426   1.891  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.198  -2.261   2.336  1.00  0.00           H  
HETATM   53  H26 UNL     1       7.147  -0.879   2.355  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   10   34
CONECT    8    9   35   36
CONECT    9   37
CONECT   10   11   12   14
CONECT   11   38
CONECT   12   13   39   40
CONECT   13   41
CONECT   14   15   42   43
CONECT   15   16   16   23
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   20
CONECT   19   46
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   47   48   49
CONECT   23   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27
CONECT   27   53
END

HMDB0030657
     RDKit          3D
Carinol
 53 54  0  0  0  0  0  0  0  0999 V2000
    4.5376    3.2512    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.1093    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    0.9182    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.8068    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.3919    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.4428    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.8025   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -2.1420   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.4103   -2.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -0.7528   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.1219   -2.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -1.7254   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.5491    1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.6676   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    0.8520   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.0777   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    1.2492   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    1.1961   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    1.3720   -2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    0.9696   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.9237    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    0.6886    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    0.7980   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.4991    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -1.3938    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.1994    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -0.0566    2.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    3.7197    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    4.0461    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    3.0186   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.6532    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -1.1626    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.5505    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -0.0072   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -2.1428   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.9006   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -2.4497   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.4707   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -2.7476   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.6852   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -2.3794    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    1.2489   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    1.1604    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    1.1152   -3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.4287   -3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320    1.5405   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    1.3493    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    0.7681    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -0.3609    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.6196    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.4261    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -2.2606    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -0.8794    2.3550 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 10 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
 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
  9 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Bis(4-hydroxy-3-methylphenyl)methyl-1,2,4-butanetriol, 9ci	HMDB
4,4',8,9,9'-Pentahydroxy-3,3'-dimethoxylignan	HMDB

Chemical Formula

C₂₀H₂₆O₇

Average Molecular Weight

378.4162

Monoisotopic Molecular Weight

378.167853186

IUPAC Name

2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol

Traditional Name

2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol

CAS Registry Number

58139-12-1

SMILES

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

InChI Identifier

InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3

InChI Key

INPPVVSEQRZCLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Dibenzylbutanediol lignans

Direct Parent

Dibenzylbutanediol lignans

Alternative Parents

Substituents

Dibenzylbutanediol
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Polyol
Ether
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030657)
Cytoplasm (HMDB: HMDB0030657)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030657)

Source

Endogenous

Endogenous (HMDB: HMDB0030657)

Plant

Plant (HMDB: HMDB0030657)

Exogenous

Food

Food (HMDB: HMDB0030657)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0030657)

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	377.4 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	0.059 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.29	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	100.64 m³·mol⁻¹	ChemAxon
Polarizability	38.52 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	190.675	31661259
DarkChem	[M-H]-	192.487	31661259
DeepCCS	[M+H]+	196.04	30932474
DeepCCS	[M-H]-	193.575	30932474
DeepCCS	[M-2H]-	228.363	30932474
DeepCCS	[M+Na]+	204.654	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carinol	COC1=C(O)C=CC(CC(CO)C(O)(CO)CC2=CC(OC)=C(O)C=C2)=C1	4864.5	Standard polar	33892256
Carinol	COC1=C(O)C=CC(CC(CO)C(O)(CO)CC2=CC(OC)=C(O)C=C2)=C1	3406.7	Standard non polar	33892256
Carinol	COC1=C(O)C=CC(CC(CO)C(O)(CO)CC2=CC(OC)=C(O)C=C2)=C1	3336.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carinol,1TMS,isomer #1	COC1=CC(CC(O)(CO)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3414.7	Semi standard non polar	33892256
Carinol,1TMS,isomer #2	COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3382.8	Semi standard non polar	33892256
Carinol,1TMS,isomer #3	COC1=CC(CC(CO)C(CO)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3305.9	Semi standard non polar	33892256
Carinol,1TMS,isomer #4	COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3347.1	Semi standard non polar	33892256
Carinol,1TMS,isomer #5	COC1=CC(CC(CO)C(O)(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3402.9	Semi standard non polar	33892256
Carinol,2TMS,isomer #1	COC1=CC(CC(CO)(O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3243.8	Semi standard non polar	33892256
Carinol,2TMS,isomer #10	COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3240.4	Semi standard non polar	33892256
Carinol,2TMS,isomer #2	COC1=CC(CC(O)(CO[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3270.6	Semi standard non polar	33892256
Carinol,2TMS,isomer #3	COC1=CC(CC(O)(CO)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3261.4	Semi standard non polar	33892256
Carinol,2TMS,isomer #4	COC1=CC(CC(CO)C(O)(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3331.3	Semi standard non polar	33892256
Carinol,2TMS,isomer #5	COC1=CC(CC(CO[Si](C)(C)C)C(CO)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3180.6	Semi standard non polar	33892256
Carinol,2TMS,isomer #6	COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3219.4	Semi standard non polar	33892256
Carinol,2TMS,isomer #7	COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3233.1	Semi standard non polar	33892256
Carinol,2TMS,isomer #8	COC1=CC(CC(CO)C(CO[Si](C)(C)C)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3182.4	Semi standard non polar	33892256
Carinol,2TMS,isomer #9	COC1=CC(CC(CO)C(CO)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3218.4	Semi standard non polar	33892256
Carinol,3TMS,isomer #1	COC1=CC(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3156.3	Semi standard non polar	33892256
Carinol,3TMS,isomer #10	COC1=CC(CC(CO)C(CO[Si](C)(C)C)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3128.2	Semi standard non polar	33892256
Carinol,3TMS,isomer #2	COC1=CC(CC(CO)(O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3137.0	Semi standard non polar	33892256
Carinol,3TMS,isomer #3	COC1=CC(CC(CO)C(CO)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3185.4	Semi standard non polar	33892256
Carinol,3TMS,isomer #4	COC1=CC(CC(O)(CO[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3147.5	Semi standard non polar	33892256
Carinol,3TMS,isomer #5	COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3183.3	Semi standard non polar	33892256
Carinol,3TMS,isomer #6	COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3160.9	Semi standard non polar	33892256
Carinol,3TMS,isomer #7	COC1=CC(CC(CO[Si](C)(C)C)C(CO[Si](C)(C)C)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3097.0	Semi standard non polar	33892256
Carinol,3TMS,isomer #8	COC1=CC(CC(CO[Si](C)(C)C)C(CO)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3111.9	Semi standard non polar	33892256
Carinol,3TMS,isomer #9	COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3110.2	Semi standard non polar	33892256
Carinol,4TMS,isomer #1	COC1=CC(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3091.5	Semi standard non polar	33892256
Carinol,4TMS,isomer #2	COC1=CC(CC(CO)C(CO[Si](C)(C)C)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3135.3	Semi standard non polar	33892256
Carinol,4TMS,isomer #3	COC1=CC(CC(CO[Si](C)(C)C)C(CO)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3124.4	Semi standard non polar	33892256
Carinol,4TMS,isomer #4	COC1=CC(CC(CO[Si](C)(C)C)C(O)(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3103.0	Semi standard non polar	33892256
Carinol,4TMS,isomer #5	COC1=CC(CC(CO[Si](C)(C)C)C(CO[Si](C)(C)C)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3072.5	Semi standard non polar	33892256
Carinol,5TMS,isomer #1	COC1=CC(CC(CO[Si](C)(C)C)C(CO[Si](C)(C)C)(CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3103.0	Semi standard non polar	33892256
Carinol,1TBDMS,isomer #1	COC1=CC(CC(O)(CO)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3686.3	Semi standard non polar	33892256
Carinol,1TBDMS,isomer #2	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3647.5	Semi standard non polar	33892256
Carinol,1TBDMS,isomer #3	COC1=CC(CC(CO)C(CO)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3592.3	Semi standard non polar	33892256
Carinol,1TBDMS,isomer #4	COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3613.8	Semi standard non polar	33892256
Carinol,1TBDMS,isomer #5	COC1=CC(CC(CO)C(O)(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3668.6	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #1	COC1=CC(CC(CO)(O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3797.8	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #10	COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3769.3	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #2	COC1=CC(CC(O)(CO[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3797.6	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #3	COC1=CC(CC(O)(CO)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3807.7	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #4	COC1=CC(CC(CO)C(O)(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3852.9	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #5	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3744.6	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #6	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3760.5	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #7	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3779.6	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #8	COC1=CC(CC(CO)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3758.5	Semi standard non polar	33892256
Carinol,2TBDMS,isomer #9	COC1=CC(CC(CO)C(CO)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3772.2	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #1	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3941.3	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #10	COC1=CC(CC(CO)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3907.8	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #2	COC1=CC(CC(CO)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3935.9	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #3	COC1=CC(CC(CO)C(CO)(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	3968.6	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #4	COC1=CC(CC(O)(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3928.6	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #5	COC1=CC(CC(CO)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3952.6	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #6	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3935.1	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #7	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3884.5	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #8	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3906.7	Semi standard non polar	33892256
Carinol,3TBDMS,isomer #9	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3899.2	Semi standard non polar	33892256
Carinol,4TBDMS,isomer #1	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4061.5	Semi standard non polar	33892256
Carinol,4TBDMS,isomer #2	COC1=CC(CC(CO)C(CO[Si](C)(C)C(C)(C)C)(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	4095.8	Semi standard non polar	33892256
Carinol,4TBDMS,isomer #3	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO)(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	4087.9	Semi standard non polar	33892256
Carinol,4TBDMS,isomer #4	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4088.2	Semi standard non polar	33892256
Carinol,4TBDMS,isomer #5	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4029.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-02tj-1924000000-433fbfe4a9df02850079	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carinol GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-5223079000-5b036aae345d752110a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carinol 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 - Carinol 10V, Positive-QTOF	splash10-03fr-0219000000-61820629e607e2a722b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 20V, Positive-QTOF	splash10-03gi-0912000000-064be289dcfebe0f6ad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 40V, Positive-QTOF	splash10-000i-0941000000-f456c571cdb0ddb79334	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 10V, Negative-QTOF	splash10-004i-0119000000-65b423a5f3ff3d2a015f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 20V, Negative-QTOF	splash10-00nb-0913000000-cd999e47894a5e78956a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 40V, Negative-QTOF	splash10-001i-1934000000-0e73efd195b8fb600cd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 10V, Positive-QTOF	splash10-01t9-0119000000-fd775d2bdbe0734bff6b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 20V, Positive-QTOF	splash10-052r-0911000000-4230a4fe6d5bac5d586f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 40V, Positive-QTOF	splash10-000i-0932000000-0f0788a2df9ee900f3bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 10V, Negative-QTOF	splash10-00ba-0039000000-070c344bbae9d82bf9c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 20V, Negative-QTOF	splash10-00gi-0369000000-80fc5d6f408beb7f5c24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carinol 40V, Negative-QTOF	splash10-05di-0976000000-e708fe3a8cf356e3bdeb	2021-09-24	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

FDB002567

KNApSAcK ID

C00055088

Chemspider ID

509697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

586373

PDB ID

Not Available

ChEBI ID

172610

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821821

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 Carinol (HMDB0030657)

MOL for HMDB0030657 (Carinol)

3D MOL for HMDB0030657 (Carinol)

3D SDF for HMDB0030657 (Carinol)

3D-SDF for HMDB0030657 (Carinol)

PDB for HMDB0030657 (Carinol)

3D PDB for HMDB0030657 (Carinol)

SMILES for HMDB0030657 (Carinol)

INCHI for HMDB0030657 (Carinol)

Structure for HMDB0030657 (Carinol)

3D Structure for HMDB0030657 (Carinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra