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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:08:39 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038799

Secondary Accession Numbers

HMDB38799

Metabolite Identification

Common Name

Coriandrinonediol

Description

Coriandrinonediol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Coriandrinonediol.

Structure

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

  Mrv0541 01291302212D          

 35 39  0  0  0  0            999 V2000
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   -7.3538   -9.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6393  -10.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248  -10.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248   -9.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2104   -9.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4959   -9.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 23  2  0  0  0  0
  4 24  1  0  0  0  0
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  6 26  1  1  0  0  0
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 13 28  1  6  0  0  0
 12 29  1  1  0  0  0
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 15 31  1  6  0  0  0
 18 32  1  1  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END

HMDB0038799
     RDKit          3D
Coriandrinonediol
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.8677   -1.5042   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 83  1  0
M  END

  Mrv0541 01291302212D          

 35 39  0  0  0  0            999 V2000
   -6.6393   -9.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3525   -7.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -8.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -7.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -6.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  1 23  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
 15 31  1  6  0  0  0
 18 32  1  1  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038799

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](O)C4[C@]5(C)C(CC[C@@]34C)C(C)(C)CCC5=O)[C@@]1(C)CCC(O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3/t18-,19?,20-,21+,22?,24?,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
GGVUQGXIFKUXHY-RFXAPONZSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.5500344090452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,6bR,8aR,12aR,12bR,14S,14bS)-10,14-dihydroxy-4,4,6a,6b,9,9,12a,14b-octamethyl-docosahydropicen-1-one

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
5.832672157333331

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.378164979735885

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.888111499218287

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351217387808222

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.343

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR,6bR,8aR,12aR,12bR,14S,14bS)-10,14-dihydroxy-4,4,6a,6b,9,9,12a,14b-octamethyl-tetradecahydro-2H-picen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038799
     RDKit          3D
Coriandrinonediol
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.8677   -1.5042   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.1834   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    0.6618   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756    0.4915    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.5236    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.7287    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    0.9093    2.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -0.2872    0.8695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2524   -1.5847    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -0.3692   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.4998   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.1377   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.3827   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4914   -1.8288   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    0.1782    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.2108    2.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3598   -0.7766    2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    0.1595    2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -0.0673    0.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7656    0.3484    0.7643 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0704    1.7438    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.5171    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.4796    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.0320    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -0.7720    0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139   -0.1879   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.8955   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -1.5069   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -0.2181   -0.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6947    0.4161   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.2966   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    0.4324   -0.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2100    1.9177   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -1.8565    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -2.2441   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -1.4270   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    1.6138   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994    0.0649   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396    0.9192   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067    0.9839    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.1876    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    2.2104    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    2.0711    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -2.3398    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -1.4779    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -2.0718    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -1.4316   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.4141   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    1.5592   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.1048   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    0.4827   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -2.0674   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -2.4712   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -2.2649    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    1.2639    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.1738    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.6412    3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.0765    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.6502    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.1904    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    2.3780    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    2.2684    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.8463    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.1860    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -1.5586    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    0.1619    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -1.5144    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.0286    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -0.6953   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.9315   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.8619   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    0.5602   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -1.3690   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -2.2168   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.9922   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.2942   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    1.4930   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.1326   -2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    1.1431   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.6184   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.2371    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    2.2408   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    2.4410   -0.6336 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
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 10  2  1  0
 32 13  1  0
 15  8  1  0
 32 19  1  0
 29 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  1
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0     -12.393 -17.087   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.727 -17.857   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.727 -19.397   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.393 -20.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.060 -19.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.060 -17.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.726 -17.087   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.726 -20.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.392 -19.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.392 -17.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.392 -14.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.726 -15.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.059 -17.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.059 -15.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.725 -14.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.725 -17.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.391 -17.087   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.391 -15.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.391 -12.467   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.725 -13.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.058 -14.777   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.058 -13.237   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.393 -15.547   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -12.393 -21.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.727 -20.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.060 -16.317   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.392 -16.317   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.059 -18.627   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.060 -14.777   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -7.059 -14.007   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      -5.725 -16.317   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -4.391 -14.007   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -1.724 -15.547   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.724 -14.007   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.724 -12.467   0.000  0.00  0.00           O+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11   29                                                  
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13   30                                             
CONECT   15   14   18   20   31                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   32                                             
CONECT   19   20   22                                                       
CONECT   20   15   19                                                       
CONECT   21   18   22   33   34                                             
CONECT   22   21   19   35                                                  
CONECT   23    1                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   12                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   18                                                            
CONECT   33   21                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0038799
HETATM    1  C1  UNL     1      -5.868  -1.504  -0.776  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.117  -0.183  -0.544  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.445   0.662  -1.787  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.776   0.492   0.597  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.811   1.524   1.171  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.704   0.729   1.721  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.372   0.909   2.872  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.003  -0.287   0.870  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.252  -1.585   1.557  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.649  -0.369  -0.499  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.895   0.500  -1.449  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.543  -0.138  -1.679  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.795  -0.383  -0.391  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.491  -1.829  -0.307  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.593   0.178   0.758  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.844   0.211   2.043  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.360  -0.777   2.924  1.00  0.00           O  
HETATM   18  C16 UNL     1       0.618   0.159   2.019  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.314  -0.067   0.735  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.766   0.348   0.764  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.070   1.744   1.042  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.406  -0.517   1.863  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.884  -0.480   1.874  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.567  -0.032   0.640  1.00  0.00           C  
HETATM   25  O3  UNL     1       6.772  -0.772   0.532  1.00  0.00           O  
HETATM   26  C23 UNL     1       4.814  -0.188  -0.628  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.339   0.895  -1.580  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.262  -1.507  -1.280  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.346  -0.218  -0.531  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.695   0.416  -1.707  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.196   0.297  -1.750  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.521   0.432  -0.412  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.210   1.918  -0.257  1.00  0.00           C  
HETATM   34  H1  UNL     1      -6.359  -1.857   0.154  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.110  -2.244  -1.091  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.628  -1.427  -1.559  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.919   1.614  -1.798  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.399   0.065  -2.712  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.540   0.919  -1.668  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.707   0.984   0.247  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.085  -0.188   1.417  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.495   2.210   0.385  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.353   2.071   1.967  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.488  -2.340   1.540  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.561  -1.478   2.641  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.172  -2.072   1.109  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.452  -1.432  -0.843  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.414   0.414  -2.450  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.861   1.559  -1.225  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.766  -1.105  -2.223  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.023   0.483  -2.405  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.413  -2.067  -0.943  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.295  -2.471  -0.776  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.291  -2.265   0.663  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.709   1.264   0.430  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.121   1.174   2.575  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.903  -0.641   3.802  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.097   1.077   2.486  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.967  -0.650   2.732  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.403  -1.190   0.602  1.00  0.00           H  
HETATM   61  H28 UNL     1       2.298   2.378   1.472  1.00  0.00           H  
HETATM   62  H29 UNL     1       3.417   2.268   0.105  1.00  0.00           H  
HETATM   63  H30 UNL     1       3.943   1.846   1.757  1.00  0.00           H  
HETATM   64  H31 UNL     1       3.048  -0.186   2.865  1.00  0.00           H  
HETATM   65  H32 UNL     1       3.044  -1.559   1.644  1.00  0.00           H  
HETATM   66  H33 UNL     1       5.273   0.162   2.721  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.238  -1.514   2.162  1.00  0.00           H  
HETATM   68  H35 UNL     1       5.949   1.029   0.749  1.00  0.00           H  
HETATM   69  H36 UNL     1       7.170  -0.695  -0.353  1.00  0.00           H  
HETATM   70  H37 UNL     1       4.799   0.932  -2.519  1.00  0.00           H  
HETATM   71  H38 UNL     1       5.470   1.862  -1.065  1.00  0.00           H  
HETATM   72  H39 UNL     1       6.389   0.560  -1.835  1.00  0.00           H  
HETATM   73  H40 UNL     1       6.104  -1.369  -1.956  1.00  0.00           H  
HETATM   74  H41 UNL     1       5.539  -2.217  -0.447  1.00  0.00           H  
HETATM   75  H42 UNL     1       4.427  -1.992  -1.816  1.00  0.00           H  
HETATM   76  H43 UNL     1       2.987  -1.294  -0.520  1.00  0.00           H  
HETATM   77  H44 UNL     1       3.000   1.493  -1.739  1.00  0.00           H  
HETATM   78  H45 UNL     1       3.064  -0.133  -2.625  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.887   1.143  -2.441  1.00  0.00           H  
HETATM   80  H47 UNL     1       0.880  -0.618  -2.293  1.00  0.00           H  
HETATM   81  H48 UNL     1       0.028   2.237   0.764  1.00  0.00           H  
HETATM   82  H49 UNL     1      -0.580   2.241  -0.975  1.00  0.00           H  
HETATM   83  H50 UNL     1       1.140   2.441  -0.634  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   10
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    7    8
CONECT    8    9   10   15
CONECT    9   44   45   46
CONECT   10   11   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15   32
CONECT   14   52   53   54
CONECT   15   16   55
CONECT   16   17   18   56
CONECT   17   57
CONECT   18   19   58   59
CONECT   19   20   32   60
CONECT   20   21   22   29
CONECT   21   61   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   28   29
CONECT   27   70   71   72
CONECT   28   73   74   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33
CONECT   33   81   82   83
END

HMDB0038799
     RDKit          3D
Coriandrinonediol
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.8677   -1.5042   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.1834   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    0.6618   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756    0.4915    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.5236    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.7287    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    0.9093    2.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -0.2872    0.8695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2524   -1.5847    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -0.3692   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.4998   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.1377   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.3827   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4914   -1.8288   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    0.1782    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.2108    2.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3598   -0.7766    2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    0.1595    2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -0.0673    0.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7656    0.3484    0.7643 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0704    1.7438    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.5171    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -0.4796    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.0320    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -0.7720    0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139   -0.1879   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.8955   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -1.5069   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -0.2181   -0.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6947    0.4161   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.2966   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    0.4324   -0.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2100    1.9177   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -1.8565    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -2.2441   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283   -1.4270   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    1.6138   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994    0.0649   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396    0.9192   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067    0.9839    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.1876    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    2.2104    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    2.0711    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -2.3398    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -1.4779    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -2.0718    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524   -1.4316   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.4141   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    1.5592   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.1048   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    0.4827   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -2.0674   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -2.4712   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -2.2649    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    1.2639    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.1738    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.6412    3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.0765    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.6502    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.1904    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    2.3780    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    2.2684    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.8463    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.1860    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -1.5586    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    0.1619    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -1.5144    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.0286    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -0.6953   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.9315   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.8619   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    0.5602   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -1.3690   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -2.2168   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.9922   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.2942   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    1.4930   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.1326   -2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    1.1431   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.6184   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.2371    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    2.2408   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    2.4410   -0.6336 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
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 10  2  1  0
 32 13  1  0
 15  8  1  0
 32 19  1  0
 29 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  1
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Molecular Weight

458.7162

Monoisotopic Molecular Weight

458.375995466

IUPAC Name

(6aR,6bR,8aR,12aR,12bR,14S,14bS)-10,14-dihydroxy-4,4,6a,6b,9,9,12a,14b-octamethyl-docosahydropicen-1-one

Traditional Name

(6aR,6bR,8aR,12aR,12bR,14S,14bS)-10,14-dihydroxy-4,4,6a,6b,9,9,12a,14b-octamethyl-tetradecahydro-2H-picen-1-one

CAS Registry Number

87018-23-3

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](O)C4[C@]5(C)C(CC[C@@]34C)C(C)(C)CCC5=O)[C@@]1(C)CCC(O)C2(C)C

InChI Identifier

InChI=1S/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3/t18-,19?,20-,21+,22?,24?,27-,28+,29+,30+/m0/s1

InChI Key

GGVUQGXIFKUXHY-RFXAPONZSA-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
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038799)

Source

Endogenous

Endogenous (HMDB: HMDB0038799)

Plant

Plant (HMDB: HMDB0038799)

Animal

Animal (HMDB: HMDB0038799)

Exogenous

Food

Food (HMDB: HMDB0038799)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038799)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038799)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038799)

Lipid metabolism pathway (HMDB: HMDB0038799)

Cellular process

Cell signaling (HMDB: HMDB0038799)

Biochemical process

Lipid transport (HMDB: HMDB0038799)

Role

Biological role

Energy source (HMDB: HMDB0038799)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038799)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	285 - 290 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0082 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	0.00082 g/L	ALOGPS
logP	5.36	ALOGPS
logP	5.83	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.89	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.34 m³·mol⁻¹	ChemAxon
Polarizability	55.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	205.229	31661259
DarkChem	[M-H]-	195.466	31661259
DeepCCS	[M-2H]-	244.67	30932474
DeepCCS	[M+Na]+	219.191	30932474
AllCCS	[M+H]+	216.5	32859911
AllCCS	[M+H-H2O]+	214.9	32859911
AllCCS	[M+NH4]+	218.0	32859911
AllCCS	[M+Na]+	218.4	32859911
AllCCS	[M-H]-	212.0	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	216.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coriandrinonediol	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](O)C4[C@]5(C)C(CC[C@@]34C)C(C)(C)CCC5=O)[C@@]1(C)CCC(O)C2(C)C	2337.6	Standard polar	33892256
Coriandrinonediol	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](O)C4[C@]5(C)C(CC[C@@]34C)C(C)(C)CCC5=O)[C@@]1(C)CCC(O)C2(C)C	3701.8	Standard non polar	33892256
Coriandrinonediol	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](O)C4[C@]5(C)C(CC[C@@]34C)C(C)(C)CCC5=O)[C@@]1(C)CCC(O)C2(C)C	3936.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coriandrinonediol,1TMS,isomer #1	CC1(C)CCC(=O)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C)C[C@@H]2[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@]21C	3753.6	Semi standard non polar	33892256
Coriandrinonediol,1TMS,isomer #2	CC1(C)CCC(=O)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	3774.2	Semi standard non polar	33892256
Coriandrinonediol,1TMS,isomer #3	CC1(C)CC=C(O[Si](C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O)C[C@@H]2[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@]21C	3715.4	Semi standard non polar	33892256
Coriandrinonediol,2TMS,isomer #1	CC1(C)CCC(=O)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	3698.3	Semi standard non polar	33892256
Coriandrinonediol,2TMS,isomer #2	CC1(C)CC=C(O[Si](C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C)C[C@@H]2[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@]21C	3652.9	Semi standard non polar	33892256
Coriandrinonediol,2TMS,isomer #3	CC1(C)CC=C(O[Si](C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	3655.0	Semi standard non polar	33892256
Coriandrinonediol,3TMS,isomer #1	CC1(C)CC=C(O[Si](C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	3587.2	Semi standard non polar	33892256
Coriandrinonediol,3TMS,isomer #1	CC1(C)CC=C(O[Si](C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	3524.0	Standard non polar	33892256
Coriandrinonediol,1TBDMS,isomer #1	CC1(C)CCC(=O)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@]21C	3982.3	Semi standard non polar	33892256
Coriandrinonediol,1TBDMS,isomer #2	CC1(C)CCC(=O)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	3995.1	Semi standard non polar	33892256
Coriandrinonediol,1TBDMS,isomer #3	CC1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O)C[C@@H]2[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@]21C	3954.7	Semi standard non polar	33892256
Coriandrinonediol,2TBDMS,isomer #1	CC1(C)CCC(=O)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	4140.5	Semi standard non polar	33892256
Coriandrinonediol,2TBDMS,isomer #2	CC1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]3(C)CCC(O)C(C)(C)[C@@H]3CC[C@]21C	4101.4	Semi standard non polar	33892256
Coriandrinonediol,2TBDMS,isomer #3	CC1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	4106.5	Semi standard non polar	33892256
Coriandrinonediol,3TBDMS,isomer #1	CC1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	4220.1	Semi standard non polar	33892256
Coriandrinonediol,3TBDMS,isomer #1	CC1(C)CC=C(O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1CC[C@]1(C)C2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]3CC[C@]21C	4086.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Coriandrinonediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0172900000-1023a99dba7a7806f508	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coriandrinonediol GC-MS (2 TMS) - 70eV, Positive	splash10-000i-0073090000-6f31fdcedbf0fb621cd7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coriandrinonediol 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 - Coriandrinonediol 10V, Positive-QTOF	splash10-006x-0000900000-7ae938285da3b1e4b8ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 20V, Positive-QTOF	splash10-05fu-1112900000-07127debf0f8b57d016b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 40V, Positive-QTOF	splash10-01bl-2469700000-0c7ef37e3cb40c4f4992	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 10V, Negative-QTOF	splash10-0a4i-0000900000-e402b5f1b86fdf075f23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 20V, Negative-QTOF	splash10-0a4r-0000900000-70d21ac549ffa79cf9a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 40V, Negative-QTOF	splash10-002f-1001900000-a715aef8b112e93b836a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 10V, Negative-QTOF	splash10-0a4i-0000900000-2e8eabc98b7e3f409adf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 20V, Negative-QTOF	splash10-0a4i-0000900000-2e8eabc98b7e3f409adf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 40V, Negative-QTOF	splash10-0a4i-0000900000-3cbfdd055de8d89fa4fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 10V, Positive-QTOF	splash10-0a4i-0002900000-bf3723fe0ed8b95cf7fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 20V, Positive-QTOF	splash10-0a4i-3119700000-2182c575327b126de3d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinonediol 40V, Positive-QTOF	splash10-00lf-6940100000-93b565fe6b06fdc82c7f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB018224

KNApSAcK ID

C00054999

Chemspider ID

35014669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752470

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Coriandrinonediol (HMDB0038799)

MOL for HMDB0038799 (Coriandrinonediol)

3D MOL for HMDB0038799 (Coriandrinonediol)

3D SDF for HMDB0038799 (Coriandrinonediol)

3D-SDF for HMDB0038799 (Coriandrinonediol)

PDB for HMDB0038799 (Coriandrinonediol)

3D PDB for HMDB0038799 (Coriandrinonediol)

SMILES for HMDB0038799 (Coriandrinonediol)

INCHI for HMDB0038799 (Coriandrinonediol)

Structure for HMDB0038799 (Coriandrinonediol)

3D Structure for HMDB0038799 (Coriandrinonediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra