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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:16:19 UTC

Update Date

2022-03-07 02:53:45 UTC

HMDB ID

HMDB0033534

Secondary Accession Numbers

HMDB33534

Metabolite Identification

Common Name

Fragransin C1

Description

Fragransin C1, also known as ent-fragransin C1 or machilin H, belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Based on a literature review very few articles have been published on Fragransin C1.

Structure

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

  Mrv0541 02241209162D          

 27 29  0  0  0  0            999 V2000
   -3.7121   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -2.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0033534
     RDKit          3D
Fragransin C1
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.8543    0.6992   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    1.0837   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    1.0268   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.5780   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.5294   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.0441   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    0.8219   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.0705    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    0.1907    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    0.1530   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.2700   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    0.2272   -2.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    0.0703   -3.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083    0.4280   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.5457   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    0.4697    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    0.6260    1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    0.6601    3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    0.3495    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.3587    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -2.2091   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -1.3825   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.9817    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.9320    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.3814    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    1.4267    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    1.8865    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566    0.4192   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    1.4452   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -0.2472   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    0.2583   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    0.1101   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    0.5118    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.0282   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.6826   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.0030   -3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    0.3822   -4.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5107    0.5271   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -0.3067    3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    1.4707    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    0.7563    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.3846    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -1.7910    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -2.2158   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -1.9285    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -3.2612    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -2.0464   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.8478    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -1.5588    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -3.0737    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.8847    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.7000    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    2.1804    2.1081 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 22  6  1  0
 19  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
M  END

  Mrv0541 02241209162D          

 27 29  0  0  0  0            999 V2000
   -3.7121   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -2.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033534

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3

> <INCHI_KEY>
KBIHHHDCLJQNHG-UHFFFAOYSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.4275

> <EXACT_MASS>
374.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15195695184838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.7486284886666654

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.006579848624868

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207278120219039

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017532855228639

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
101.4137

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033534
     RDKit          3D
Fragransin C1
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.8543    0.6992   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    1.0837   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    1.0268   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.5780   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.5294   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.0441   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    0.8219   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.0705    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    0.1907    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    0.1530   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.2700   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    0.2272   -2.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    0.0703   -3.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083    0.4280   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.5457   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    0.4697    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    0.6260    1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    0.6601    3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    0.3495    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.3587    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -2.2091   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -1.3825   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.9817    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.9320    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.3814    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    1.4267    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    1.8865    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566    0.4192   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    1.4452   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -0.2472   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    0.2583   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    0.1101   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    0.5118    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.0282   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.6826   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.0030   -3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    0.3822   -4.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5107    0.5271   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -0.3067    3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    1.4707    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    0.7563    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.3846    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -1.7910    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -2.2158   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -1.9285    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -3.2612    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -2.0464   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.8478    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -1.5588    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -3.0737    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.8847    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.7000    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    2.1804    2.1081 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 22  6  1  0
 19  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.929  -0.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.929  -2.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.771  -3.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.539  -2.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.155  -3.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.307  -4.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.617   1.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.003   2.232   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.695   3.772   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.463   4.542   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.621   2.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.389   1.616   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.543   0.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.311  -0.848   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.771  -0.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.539  -1.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.155  -0.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.769  -1.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.309  -1.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.079  -0.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.619  -0.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.389  -1.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.929  -1.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.079  -3.156   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.619  -3.156   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.389  -4.542   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.929  -4.542   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5   16                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5                                                            
CONECT    7    8   15                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    8   11   13                                                  
CONECT   13    1   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    7   14   16                                                  
CONECT   16    4   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    5   17   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   22   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0033534
HETATM    1  C1  UNL     1       5.854   0.699  -2.785  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.915   1.084  -1.449  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.837   1.027  -0.570  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.589   0.578  -0.947  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.528   0.529  -0.056  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.191   0.044  -0.478  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.160   0.822  -0.039  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.715   0.071   0.724  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.115   0.191   0.295  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.523   0.153  -1.020  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.856   0.270  -1.349  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.233   0.227  -2.699  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.306   0.070  -3.733  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.808   0.428  -0.355  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.142   0.546  -0.675  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.436   0.470   0.967  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.354   0.626   1.993  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.901   0.660   3.332  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.100   0.349   1.246  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.295  -1.359   0.689  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.349  -2.209  -0.008  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.949  -1.383  -0.133  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.085  -1.982   0.690  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.678   0.932   1.258  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.925   1.381   1.637  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.977   1.427   0.743  1.00  0.00           C  
HETATM   27  O6  UNL     1       6.238   1.887   1.147  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.857   0.419  -3.175  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.352   1.445  -3.423  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.250  -0.247  -2.839  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.467   0.258  -1.987  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.185   0.110  -1.607  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.651   0.512   1.758  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.744   0.028  -1.758  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.382   0.683  -3.577  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.025  -1.003  -3.793  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.703   0.382  -4.722  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.511   0.527  -1.607  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.398  -0.307   3.539  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.147   1.471   3.408  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.713   0.756   4.058  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.817   0.385   2.308  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.141  -1.791   1.701  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.197  -2.216  -1.108  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.378  -1.929   0.291  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.197  -3.261   0.321  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.855  -2.046  -1.030  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.065  -1.848   0.202  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.071  -1.559   1.731  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.891  -3.074   0.774  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.835   0.885   1.934  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.039   1.700   2.682  1.00  0.00           H  
HETATM   53  H26 UNL     1       6.344   2.180   2.108  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   22   32
CONECT    7    8
CONECT    8    9   20   33
CONECT    9   10   10   19
CONECT   10   11   34
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   35   36   37
CONECT   14   15   16
CONECT   15   38
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   39   40   41
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44   45   46
CONECT   22   23   47
CONECT   23   48   49   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27
CONECT   27   53
END

HMDB0033534
     RDKit          3D
Fragransin C1
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.8543    0.6992   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    1.0837   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    1.0268   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.5780   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.5294   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.0441   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    0.8219   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.0705    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    0.1907    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    0.1530   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.2700   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    0.2272   -2.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    0.0703   -3.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083    0.4280   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.5457   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    0.4697    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    0.6260    1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    0.6601    3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    0.3495    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.3587    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -2.2091   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -1.3825   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.9817    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.9320    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    1.3814    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    1.4267    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    1.8865    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566    0.4192   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    1.4452   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -0.2472   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    0.2583   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    0.1101   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    0.5118    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.0282   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.6826   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.0030   -3.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033    0.3822   -4.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5107    0.5271   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -0.3067    3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    1.4707    3.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    0.7563    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.3846    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -1.7910    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -2.2158   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -1.9285    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -3.2612    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -2.0464   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.8478    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -1.5588    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -3.0737    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.8847    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.7000    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    2.1804    2.1081 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 22  6  1  0
 19  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 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
(+)-Fragransin C1	HMDB
4,4'-Dihydroxy-3,3',5-trimethoxy-7,7'-epoxylignan	HMDB
Machilin H	HMDB
ent-Fragransin C1	HMDB
Fragransin C1	MeSH

Chemical Formula

C₂₁H₂₆O₆

Average Molecular Weight

374.4275

Monoisotopic Molecular Weight

374.172938564

IUPAC Name

4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

Traditional Name

4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

CAS Registry Number

112572-57-3

SMILES

COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3

InChI Key

KBIHHHDCLJQNHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0033534)

Food

Herb and spice

Spice

Nutmeg (FooDB: FOOD00118)

Herbs and Spices (FooDB: FOOD00866)

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	4.05 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	0.013 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.75	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.41 m³·mol⁻¹	ChemAxon
Polarizability	40.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.724	31661259
DarkChem	[M-H]-	192.524	31661259
DeepCCS	[M+H]+	192.723	30932474
DeepCCS	[M-H]-	190.33	30932474
DeepCCS	[M-2H]-	224.665	30932474
DeepCCS	[M+Na]+	200.229	30932474
AllCCS	[M+H]+	191.6	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	194.4	32859911
AllCCS	[M+Na]+	195.2	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	197.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fragransin C1	COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1	4616.9	Standard polar	33892256
Fragransin C1	COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1	2989.3	Standard non polar	33892256
Fragransin C1	COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1	3067.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fragransin C1,1TMS,isomer #1	COC1=CC(C2OC(C3=CC(OC)=C(O)C(OC)=C3)C(C)C2C)=CC=C1O[Si](C)(C)C	3032.2	Semi standard non polar	33892256
Fragransin C1,1TMS,isomer #2	COC1=CC(C2OC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C(C)C2C)=CC=C1O	3056.4	Semi standard non polar	33892256
Fragransin C1,2TMS,isomer #1	COC1=CC(C2OC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)C(C)C2C)=CC=C1O[Si](C)(C)C	3011.6	Semi standard non polar	33892256
Fragransin C1,1TBDMS,isomer #1	COC1=CC(C2OC(C3=CC(OC)=C(O)C(OC)=C3)C(C)C2C)=CC=C1O[Si](C)(C)C(C)(C)C	3296.2	Semi standard non polar	33892256
Fragransin C1,1TBDMS,isomer #2	COC1=CC(C2OC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C(C)C2C)=CC=C1O	3311.8	Semi standard non polar	33892256
Fragransin C1,2TBDMS,isomer #1	COC1=CC(C2OC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C(C)C2C)=CC=C1O[Si](C)(C)C(C)(C)C	3499.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin C1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-0912000000-ce9ac705386b7ac47661	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin C1 GC-MS (2 TMS) - 70eV, Positive	splash10-0ufs-0090120000-5e3ba11123ba6a871610	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin C1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fragransin C1 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 - Fragransin C1 10V, Positive-QTOF	splash10-004i-4329000000-80f300df881bffd6c23c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 20V, Positive-QTOF	splash10-0zp0-4696000000-9ad76da1b879db5cf76d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 40V, Positive-QTOF	splash10-0udi-9701000000-3cb510194a402169551f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 10V, Positive-QTOF	splash10-004i-4329000000-80f300df881bffd6c23c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 20V, Positive-QTOF	splash10-0zp0-4696000000-9ad76da1b879db5cf76d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 40V, Positive-QTOF	splash10-0udi-9701000000-3cb510194a402169551f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 10V, Negative-QTOF	splash10-00di-0109000000-6e8ae4d8458acab7a5a2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 20V, Negative-QTOF	splash10-05fr-0029000000-99688b2ab5a2ae668acf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 40V, Negative-QTOF	splash10-0a70-1449000000-6d346aaf2b93ceffff3a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 10V, Negative-QTOF	splash10-00di-0109000000-6e8ae4d8458acab7a5a2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 20V, Negative-QTOF	splash10-05fr-0029000000-99688b2ab5a2ae668acf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 40V, Negative-QTOF	splash10-0a70-1449000000-6d346aaf2b93ceffff3a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 10V, Negative-QTOF	splash10-00di-0009000000-4c8686ce268f4e78c86b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 20V, Negative-QTOF	splash10-00di-0129000000-2f1635756a4defdd9f72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 40V, Negative-QTOF	splash10-0a4s-0094000000-36967dd945d2a0857486	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 10V, Positive-QTOF	splash10-004i-0029000000-1059fec5ee61ce5dc0ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 20V, Positive-QTOF	splash10-00bi-2879000000-911e29057d5b947f8f2b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fragransin C1 40V, Positive-QTOF	splash10-00kr-0952000000-764292ecdbc18680b1a7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011594

KNApSAcK ID

C00024167

Chemspider ID

35013624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13870578

PDB ID

Not Available

ChEBI ID

175814

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1836481

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 Fragransin C1 (HMDB0033534)

MOL for HMDB0033534 (Fragransin C1)

3D MOL for HMDB0033534 (Fragransin C1)

3D SDF for HMDB0033534 (Fragransin C1)

3D-SDF for HMDB0033534 (Fragransin C1)

PDB for HMDB0033534 (Fragransin C1)

3D PDB for HMDB0033534 (Fragransin C1)

SMILES for HMDB0033534 (Fragransin C1)

INCHI for HMDB0033534 (Fragransin C1)

Structure for HMDB0033534 (Fragransin C1)

3D Structure for HMDB0033534 (Fragransin C1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra