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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:33:58 UTC

Update Date

2021-09-23 17:33:58 UTC

HMDB ID

HMDB0302409

Secondary Accession Numbers

None

Metabolite Identification

Common Name

R1-Barrigenol

Description

R1-barrigenol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. R1-barrigenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). R1-barrigenol can be found in tea, which makes r1-barrigenol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223362D          

 36 40  0  0  0  0            999 V2000
   -0.2536   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3183    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3183    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3293   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  1 36  1  0  0  0  0
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  4 18  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0302409
     RDKit          3D
R1-Barrigenol
 86 90  0  0  0  0  0  0  0  0999 V2000
    4.8324   -2.4098   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 86  1  0
M  END


  Mrv0541 02241223362D          

 36 40  0  0  0  0            999 V2000
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   -0.2536   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3971   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1107   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6033    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  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
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302409

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3

> <INCHI_KEY>
DZVVEETZRZUXLI-UHFFFAOYSA-N

> <FORMULA>
C30H50O6

> <MOLECULAR_WEIGHT>
506.7144

> <EXACT_MASS>
506.360739332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30105286015457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,6,10-pentol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.8227552496666672

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618996660810684

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.025296162776712

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782744806

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
139.12799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302409
     RDKit          3D
R1-Barrigenol
 86 90  0  0  0  0  0  0  0  0999 V2000
    4.8324   -2.4098   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.8875   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -0.3160   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.5737   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    0.4909   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.2108   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.3181   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.6325   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.5824   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    0.4035   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    1.6803   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.3594   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.5257   -2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747   -1.0342   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -2.3495   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -0.9380    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -2.3523    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -0.1246    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -0.5660    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -0.1325    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    0.8780    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.0219    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    2.5355    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    0.4777    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.8044    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.4703    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    1.7870    2.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.9525    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.1694    2.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.7739    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    2.0609    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    3.1442    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.2654    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -1.4128    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -0.4753   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -1.5174    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -2.8728   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -2.8957   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -2.7030   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   -0.7034   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.7061   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    0.7712   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.2925   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -1.5022   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    1.4351   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.5196   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.5813   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -0.7132   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    1.3588   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    2.3295   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.2007    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    1.4548   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -1.4226   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.1159   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -1.2535   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.4099   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -0.4583   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -2.4325   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -2.5872    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -2.2309    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -3.0626    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    0.9357    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7705   -0.2709    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708   -0.5175    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.5105    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -1.0686    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.2960    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.8801    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.5646    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    3.0241    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    2.6684   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    3.0447    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -0.6622    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.4127    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -1.4669    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    2.4356    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    2.6855    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    1.7518    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.0962    3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    2.3106    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    2.0052   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    3.3259   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    0.2130    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -2.0275    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.3974   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -1.1418    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  2  1  0
 30  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  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  C   UNK     0      -0.473  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.473  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.808  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.140  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.140   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.140  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.475  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.807  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.807  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.141  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.808  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.808   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.473   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.861   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.193   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.193   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.465  -5.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.475  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.484  -5.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.861  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.861  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.193  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.193  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.537   5.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.528   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.518   5.030   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.194   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.859   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.859   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.194   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.141   0.454   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.260  -0.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.528   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.528  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.859  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.615  -2.628   0.000  0.00  0.00           C+0
CONECT    1    2   11   21   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6   18                                                  
CONECT    5    6                                                            
CONECT    6    4    5    7   11                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9                                                            
CONECT   11    1    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   25                                                       
CONECT   17   18                                                            
CONECT   18    4    9   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1   14   20   22                                             
CONECT   22   21   23   34                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   16   24   26   28                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   25   27   29                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33                                                       
CONECT   33   15   29   32   34                                             
CONECT   34   22   33   35                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0302409
HETATM    1  C1  UNL     1       4.832  -2.410  -1.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.688  -0.887  -1.229  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.482  -0.316  -2.421  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.253  -0.574  -1.345  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.684   0.491  -0.464  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.233   0.211  -0.287  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.596  -0.318  -1.326  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.865  -0.633  -1.236  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.536   0.582  -0.645  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.048   0.403  -0.609  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.796   1.680  -0.584  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.399  -0.359  -1.889  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.910  -0.526  -2.025  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.575  -1.034  -0.812  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.040  -2.349  -1.082  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.878  -0.938   0.485  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.926  -2.352   1.117  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.703  -0.125   1.487  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.437  -0.566   0.477  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.934  -0.133   1.791  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.853   0.878   1.831  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.949   1.022   0.655  1.00  0.00           C  
HETATM   23  C22 UNL     1      -0.691   2.535   0.478  1.00  0.00           C  
HETATM   24  C23 UNL     1       0.444   0.478   0.945  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.396  -0.804   1.727  1.00  0.00           C  
HETATM   26  C25 UNL     1       1.254   1.470   1.753  1.00  0.00           C  
HETATM   27  O2  UNL     1       0.725   1.787   2.988  1.00  0.00           O  
HETATM   28  C26 UNL     1       2.641   0.953   2.013  1.00  0.00           C  
HETATM   29  O3  UNL     1       2.669  -0.169   2.851  1.00  0.00           O  
HETATM   30  C27 UNL     1       3.461   0.774   0.767  1.00  0.00           C  
HETATM   31  C28 UNL     1       4.257   2.061   0.571  1.00  0.00           C  
HETATM   32  O4  UNL     1       3.422   3.144   0.321  1.00  0.00           O  
HETATM   33  C29 UNL     1       4.498  -0.265   1.125  1.00  0.00           C  
HETATM   34  O5  UNL     1       3.986  -1.413   1.681  1.00  0.00           O  
HETATM   35  C30 UNL     1       5.414  -0.475  -0.013  1.00  0.00           C  
HETATM   36  O6  UNL     1       6.301  -1.517   0.375  1.00  0.00           O  
HETATM   37  H1  UNL     1       5.200  -2.873  -0.427  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.873  -2.896  -1.599  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.542  -2.703  -2.150  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.517  -0.703  -2.328  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.965  -0.706  -3.324  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.416   0.771  -2.338  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.092  -0.292  -2.434  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.611  -1.502  -1.249  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.672   1.435  -1.098  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.139  -0.520  -2.241  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.093  -1.581  -0.779  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.227  -0.713  -2.305  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.414   1.359  -1.469  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.435   2.329  -1.384  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.800   2.201   0.389  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.868   1.455  -0.793  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.038  -1.423  -1.747  1.00  0.00           H  
HETATM   54  H18 UNL     1      -3.023   0.116  -2.788  1.00  0.00           H  
HETATM   55  H19 UNL     1      -5.017  -1.254  -2.889  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.379   0.410  -2.456  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.551  -0.458  -0.733  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.254  -2.433  -2.034  1.00  0.00           H  
HETATM   59  H23 UNL     1      -6.000  -2.587   1.280  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.470  -2.231   2.119  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.410  -3.063   0.465  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.522   0.936   1.459  1.00  0.00           H  
HETATM   63  H27 UNL     1      -6.771  -0.271   1.144  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.671  -0.517   2.499  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.873  -1.510   0.195  1.00  0.00           H  
HETATM   66  H30 UNL     1      -2.714  -1.069   2.394  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.815   0.296   2.364  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.246   1.880   2.187  1.00  0.00           H  
HETATM   69  H33 UNL     1      -1.210   0.565   2.711  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.594   3.024   0.010  1.00  0.00           H  
HETATM   71  H35 UNL     1       0.095   2.668  -0.305  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.528   3.045   1.416  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.405  -0.662   2.826  1.00  0.00           H  
HETATM   74  H38 UNL     1      -0.508  -1.413   1.527  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.252  -1.467   1.485  1.00  0.00           H  
HETATM   76  H40 UNL     1       1.398   2.436   1.225  1.00  0.00           H  
HETATM   77  H41 UNL     1       0.966   2.685   3.263  1.00  0.00           H  
HETATM   78  H42 UNL     1       3.133   1.752   2.647  1.00  0.00           H  
HETATM   79  H43 UNL     1       2.535   0.096   3.801  1.00  0.00           H  
HETATM   80  H44 UNL     1       4.896   2.311   1.419  1.00  0.00           H  
HETATM   81  H45 UNL     1       4.915   2.005  -0.345  1.00  0.00           H  
HETATM   82  H46 UNL     1       3.296   3.326  -0.637  1.00  0.00           H  
HETATM   83  H47 UNL     1       5.113   0.213   1.949  1.00  0.00           H  
HETATM   84  H48 UNL     1       3.546  -2.027   1.085  1.00  0.00           H  
HETATM   85  H49 UNL     1       6.088   0.397  -0.149  1.00  0.00           H  
HETATM   86  H50 UNL     1       7.069  -1.142   0.884  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   35
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   30   45
CONECT    6    7    7   24
CONECT    7    8   46
CONECT    8    9   47   48
CONECT    9   10   22   49
CONECT   10   11   12   19
CONECT   11   50   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   16   57
CONECT   15   58
CONECT   16   17   18   19
CONECT   17   59   60   61
CONECT   18   62   63   64
CONECT   19   20   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   24
CONECT   23   70   71   72
CONECT   24   25   26
CONECT   25   73   74   75
CONECT   26   27   28   76
CONECT   27   77
CONECT   28   29   30   78
CONECT   29   79
CONECT   30   31   33
CONECT   31   32   80   81
CONECT   32   82
CONECT   33   34   35   83
CONECT   34   84
CONECT   35   36   85
CONECT   36   86
END

HMDB0302409
     RDKit          3D
R1-Barrigenol
 86 90  0  0  0  0  0  0  0  0999 V2000
    4.8324   -2.4098   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.8875   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -0.3160   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.5737   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    0.4909   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.2108   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.3181   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.6325   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.5824   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    0.4035   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    1.6803   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.3594   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.5257   -2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747   -1.0342   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -2.3495   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -0.9380    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -2.3523    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -0.1246    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -0.5660    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -0.1325    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    0.8780    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.0219    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    2.5355    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    0.4777    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.8044    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.4703    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    1.7870    2.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.9525    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.1694    2.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.7739    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    2.0609    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    3.1442    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.2654    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -1.4128    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -0.4753   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -1.5174    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -2.8728   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -2.8957   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -2.7030   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   -0.7034   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.7061   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    0.7712   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.2925   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -1.5022   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    1.4351   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.5196   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.5813   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -0.7132   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    1.3588   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    2.3295   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.2007    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    1.4548   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -1.4226   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.1159   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -1.2535   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.4099   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -0.4583   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -2.4325   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -2.5872    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -2.2309    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -3.0626    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    0.9357    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7705   -0.2709    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708   -0.5175    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.5105    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -1.0686    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.2960    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.8801    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.5646    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    3.0241    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    2.6684   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    3.0447    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -0.6622    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.4127    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -1.4669    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    2.4356    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    2.6855    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    1.7518    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.0962    3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    2.3106    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    2.0052   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    3.3259   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    0.2130    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -2.0275    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.3974   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -1.1418    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
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  1 37  1  0
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  3 42  1  0
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 27 77  1  0
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 36 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₆

Average Molecular Weight

506.7144

Monoisotopic Molecular Weight

506.360739332

IUPAC Name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,6,10-pentol

Traditional Name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

CAS Registry Number

Not Available

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1O

InChI Identifier

InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3

InChI Key

DZVVEETZRZUXLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	1.82	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	139.13 m³·mol⁻¹	ChemAxon
Polarizability	58.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	221.564	32859911
AllCCS	[M+H-H2O]+	220.169	32859911
AllCCS	[M+Na]+	223.192	32859911
AllCCS	[M+NH4]+	222.832	32859911
AllCCS	[M-H]-	215.085	32859911
AllCCS	[M+Na-2H]-	217.654	32859911
AllCCS	[M+HCOO]-	220.622	32859911
DeepCCS	[M+H]+	222.934	30932474
DeepCCS	[M-H]-	220.577	30932474
DeepCCS	[M-2H]-	253.462	30932474
DeepCCS	[M+Na]+	229.252	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
R1-Barrigenol,2TMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4329.8	Semi standard non polar	33892256
R1-Barrigenol,2TMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4040.0	Standard non polar	33892256
R1-Barrigenol,2TMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4226.1	Standard polar	33892256
R1-Barrigenol,3TMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4328.6	Semi standard non polar	33892256
R1-Barrigenol,3TMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4060.9	Standard non polar	33892256
R1-Barrigenol,3TMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4203.7	Standard polar	33892256
R1-Barrigenol,3TMS,isomer #17	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4231.5	Semi standard non polar	33892256
R1-Barrigenol,3TMS,isomer #17	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4055.9	Standard non polar	33892256
R1-Barrigenol,3TMS,isomer #17	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4175.9	Standard polar	33892256
R1-Barrigenol,3TMS,isomer #18	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4292.5	Semi standard non polar	33892256
R1-Barrigenol,3TMS,isomer #18	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4068.1	Standard non polar	33892256
R1-Barrigenol,3TMS,isomer #18	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4184.3	Standard polar	33892256
R1-Barrigenol,3TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4294.7	Semi standard non polar	33892256
R1-Barrigenol,3TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4044.3	Standard non polar	33892256
R1-Barrigenol,3TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4167.2	Standard polar	33892256
R1-Barrigenol,4TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4185.7	Semi standard non polar	33892256
R1-Barrigenol,4TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4059.6	Standard non polar	33892256
R1-Barrigenol,4TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O	4119.8	Standard polar	33892256
R1-Barrigenol,4TMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4138.1	Semi standard non polar	33892256
R1-Barrigenol,4TMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4067.6	Standard non polar	33892256
R1-Barrigenol,4TMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4136.8	Standard polar	33892256
R1-Barrigenol,4TMS,isomer #12	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4195.0	Semi standard non polar	33892256
R1-Barrigenol,4TMS,isomer #12	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4084.7	Standard non polar	33892256
R1-Barrigenol,4TMS,isomer #12	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4131.0	Standard polar	33892256
R1-Barrigenol,4TMS,isomer #15	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4181.5	Semi standard non polar	33892256
R1-Barrigenol,4TMS,isomer #15	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4083.0	Standard non polar	33892256
R1-Barrigenol,4TMS,isomer #15	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4082.1	Standard polar	33892256
R1-Barrigenol,4TMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4098.8	Semi standard non polar	33892256
R1-Barrigenol,4TMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4053.4	Standard non polar	33892256
R1-Barrigenol,4TMS,isomer #7	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4093.6	Standard polar	33892256
R1-Barrigenol,4TMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4150.9	Semi standard non polar	33892256
R1-Barrigenol,4TMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4073.0	Standard non polar	33892256
R1-Barrigenol,4TMS,isomer #8	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4091.0	Standard polar	33892256
R1-Barrigenol,5TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4031.8	Semi standard non polar	33892256
R1-Barrigenol,5TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4071.3	Standard non polar	33892256
R1-Barrigenol,5TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4008.5	Standard polar	33892256
R1-Barrigenol,5TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4078.3	Semi standard non polar	33892256
R1-Barrigenol,5TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4088.7	Standard non polar	33892256
R1-Barrigenol,5TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3984.8	Standard polar	33892256
R1-Barrigenol,5TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4054.3	Semi standard non polar	33892256
R1-Barrigenol,5TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4088.5	Standard non polar	33892256
R1-Barrigenol,5TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3931.6	Standard polar	33892256
R1-Barrigenol,5TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4084.8	Semi standard non polar	33892256
R1-Barrigenol,5TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4100.8	Standard non polar	33892256
R1-Barrigenol,5TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3980.0	Standard polar	33892256
R1-Barrigenol,2TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4794.1	Semi standard non polar	33892256
R1-Barrigenol,2TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4615.2	Standard non polar	33892256
R1-Barrigenol,2TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4468.3	Standard polar	33892256
R1-Barrigenol,2TBDMS,isomer #15	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4829.1	Semi standard non polar	33892256
R1-Barrigenol,2TBDMS,isomer #15	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4590.0	Standard non polar	33892256
R1-Barrigenol,2TBDMS,isomer #15	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4426.4	Standard polar	33892256
R1-Barrigenol,2TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4815.6	Semi standard non polar	33892256
R1-Barrigenol,2TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4596.2	Standard non polar	33892256
R1-Barrigenol,2TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4476.1	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4953.3	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4779.7	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O	4467.3	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5023.5	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4798.3	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #10	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4396.7	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4975.7	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4844.4	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #11	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4508.3	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #12	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4853.8	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #12	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4810.2	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #12	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4480.9	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #13	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4932.7	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #13	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4818.3	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #13	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4477.5	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #16	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4917.2	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #16	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4823.3	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #16	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4435.5	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #17	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4862.4	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #17	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4835.9	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #17	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4479.2	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #18	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4941.3	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #18	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4847.4	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #18	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4479.4	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #19	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4918.5	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #19	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4817.3	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #19	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4428.9	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #20	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5031.0	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #20	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4855.9	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #20	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4440.1	Standard polar	33892256
R1-Barrigenol,3TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4961.7	Semi standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4812.7	Standard non polar	33892256
R1-Barrigenol,3TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4466.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 10V, Positive-QTOF	splash10-0079-0000910000-8938bbfdc65af4629827	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 20V, Positive-QTOF	splash10-00di-0010900000-8f75b6f2e5d7fd36e3ee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 40V, Positive-QTOF	splash10-00di-0021900000-4b9165ef98c420a01d22	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 10V, Negative-QTOF	splash10-0a4i-0000960000-d2284ddf0de8d80235c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 20V, Negative-QTOF	splash10-0a70-0000910000-baba401beb86fe74369c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 40V, Negative-QTOF	splash10-0a4r-0000900000-12cc2eec4a50fd66c593	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 10V, Positive-QTOF	splash10-0a4i-0000390000-8e9b7d7d266df51c385a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 20V, Positive-QTOF	splash10-0ap0-0819320000-90d7a106d80398e880d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 40V, Positive-QTOF	splash10-000i-1934000000-d4cd435f9cee5ec1da17	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 10V, Negative-QTOF	splash10-0a4i-0000090000-09e3bd782656a6236391	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 20V, Negative-QTOF	splash10-0a4i-0000910000-4c7be7f542fce9529b1b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R1-Barrigenol 40V, Negative-QTOF	splash10-0a6s-5000900000-4956808477aa360a3c8f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004442

KNApSAcK ID

C00034652

Chemspider ID

538302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

619407

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for R1-Barrigenol (HMDB0302409)

MOL for HMDB0302409 (R1-Barrigenol)

3D MOL for HMDB0302409 (R1-Barrigenol)

3D SDF for HMDB0302409 (R1-Barrigenol)

3D-SDF for HMDB0302409 (R1-Barrigenol)

PDB for HMDB0302409 (R1-Barrigenol)

3D PDB for HMDB0302409 (R1-Barrigenol)

SMILES for HMDB0302409 (R1-Barrigenol)

INCHI for HMDB0302409 (R1-Barrigenol)

Structure for HMDB0302409 (R1-Barrigenol)

3D Structure for HMDB0302409 (R1-Barrigenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra