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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:33:43 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034664

Secondary Accession Numbers

HMDB34664

Metabolite Identification

Common Name

Coflodiol

Description

Coflodiol 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 Coflodiol.

Structure

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


  Mrv0541 01111301552D          

 32 36  0  0  0  0            999 V2000
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 19 32  1  0  0  0  0
M  END

HMDB0034664
     RDKit          3D
Coflodiol
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M  END


  Mrv0541 01111301552D          

 32 36  0  0  0  0            999 V2000
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 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
  3 23  1  6  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
 18 29  1  1  0  0  0
 17 30  1  6  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034664

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]34C)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21?,22?,23-,24-,27+,28+,29-,30-/m1/s1

> <INCHI_KEY>
RTLXJEJRLWILSU-UXDAAGEOSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.64163165266734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6aR,6bS,8R,8aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,8-diol

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.128671942666669

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433389333936

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29632545105490393

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.15619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6aR,6bS,8R,8aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034664
     RDKit          3D
Coflodiol
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.9705    0.2465    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    0.7729    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    2.1115    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    1.0520   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    0.7126   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.5560   -0.9443 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5886   -1.6785   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.2023    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.0491    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927    0.3726    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.4380    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -0.6946    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -0.6925    0.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1851   -2.0822    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -0.2274    2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.2916    2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    0.0680    0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3939    0.9635    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.7092   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    2.2308    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240    0.3886   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.3348   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.0104   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.5950   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -0.7840   -0.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0817   -2.2344   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    0.0849   -1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2860    1.5323   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.3097   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -1.0965   -1.9691 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3414   -1.2711   -3.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -0.1187    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -0.7700    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    0.8721    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    0.0884    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    2.6803    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.6678    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    1.8359    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    2.1547   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    0.5867   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.5472   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    0.6468   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -1.3251   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -2.3050   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -2.3899    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.2834    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.4970    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    0.2597    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.4304    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -1.6115    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.7405    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   -2.2681    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199   -2.4259   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    0.8729    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -0.8226    2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -1.2890    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    0.3932    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967   -0.7944    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    0.9311    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    2.7190   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    2.4983    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    2.6426    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232    0.8961   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367   -0.6775   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4314    0.8706   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.2763   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -0.6300   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.9733   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -1.5453   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    0.0374   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -2.5000   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -2.4904   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -2.8665   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    1.7320   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.9483   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.1476   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.6070   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.7523   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.1627   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -2.0372   -3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.2108    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -1.1522    1.7254 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  1  1
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
  8 32  1  0
 32  2  1  0
 30  6  1  0
 27  9  1  0
 25 12  1  0
 22 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  6
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  1
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 11-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JAN-13         0                                  
HETATM    1  C   UNK     0      -8.580  -2.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.914  -2.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.914  -4.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.580  -5.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.246  -4.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.246  -2.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.913  -2.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.913  -5.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.579  -4.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.579  -2.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.579   0.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.913  -0.587   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.245  -2.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.245  -0.587   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.912   0.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.912  -2.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.578  -2.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.578  -0.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.578   2.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.912   1.723   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.756   0.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.756   1.723   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -11.247  -5.207   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.580  -6.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.914  -5.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.246  -1.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.579  -1.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.245  -3.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.756  -1.357   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.756  -2.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.578   4.033   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.912   3.263   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
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                                                       
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   31   32                                             
CONECT   20   15   19                                                       
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   18                                                            
CONECT   30   17                                                            
CONECT   31   19                                                            
CONECT   32   19                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0034664
HETATM    1  C1  UNL     1       5.970   0.247   2.105  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.800   0.773   1.299  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.428   2.112   1.966  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.239   1.052  -0.067  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.339   0.713  -1.216  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.616  -0.556  -0.944  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.589  -1.678  -0.585  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.780  -0.202   0.255  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.508   0.049   0.185  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.893   0.373   1.537  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.586   0.438   1.374  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.137  -0.695   0.550  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.668  -0.692   0.610  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.185  -2.082   0.449  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.089  -0.227   2.006  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.589  -0.292   2.172  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.377   0.068   0.972  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.394   0.963   1.396  1.00  0.00           O  
HETATM   19  C18 UNL     1      -4.640   0.709  -0.145  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.806   2.231   0.014  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.424   0.389  -1.431  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.204   0.335  -0.311  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.845   0.010  -1.719  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.532  -0.595  -1.956  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.586  -0.784  -0.831  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.082  -2.234  -0.956  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.655   0.085  -1.034  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.286   1.532  -1.270  1.00  0.00           C  
HETATM   29  C28 UNL     1       1.477  -0.310  -2.222  1.00  0.00           C  
HETATM   30  C29 UNL     1       2.711  -1.097  -1.969  1.00  0.00           C  
HETATM   31  O2  UNL     1       3.341  -1.271  -3.217  1.00  0.00           O  
HETATM   32  C30 UNL     1       3.608  -0.119   1.504  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.736  -0.770   2.531  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.254   0.872   2.948  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.869   0.088   1.471  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.340   2.680   2.224  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.701   2.668   1.364  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.937   1.836   2.925  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.477   2.155  -0.200  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.244   0.587  -0.304  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.586   1.547  -1.261  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.934   0.647  -2.136  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.577  -1.325  -0.279  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.776  -2.305  -1.509  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.141  -2.390   0.136  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.299   1.283   1.968  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.107  -0.497   2.229  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.983   0.260   2.426  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.993   1.430   1.133  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.910  -1.611   1.188  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.507  -2.740   1.073  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.176  -2.268   0.953  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.320  -2.426  -0.574  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.854   0.873   2.053  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.648  -0.823   2.800  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.934  -1.289   2.557  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.813   0.393   3.047  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.997  -0.794   0.577  1.00  0.00           H  
HETATM   59  H27 UNL     1      -7.173   0.931   0.819  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.209   2.719  -0.868  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.340   2.498   0.930  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.762   2.643   0.145  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.023   0.896  -2.306  1.00  0.00           H  
HETATM   64  H32 UNL     1      -5.637  -0.677  -1.529  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.431   0.871  -1.245  1.00  0.00           H  
HETATM   66  H34 UNL     1      -2.620   1.276  -0.058  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.691  -0.630  -2.114  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.989   0.973  -2.298  1.00  0.00           H  
HETATM   69  H37 UNL     1      -1.708  -1.545  -2.556  1.00  0.00           H  
HETATM   70  H38 UNL     1      -1.009   0.037  -2.743  1.00  0.00           H  
HETATM   71  H39 UNL     1       0.173  -2.500  -1.985  1.00  0.00           H  
HETATM   72  H40 UNL     1       0.647  -2.490  -0.181  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.981  -2.866  -0.740  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.749   1.732  -1.446  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.844   1.948  -2.160  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.647   2.148  -0.424  1.00  0.00           H  
HETATM   77  H45 UNL     1       1.875   0.607  -2.777  1.00  0.00           H  
HETATM   78  H46 UNL     1       0.850  -0.752  -3.046  1.00  0.00           H  
HETATM   79  H47 UNL     1       2.492  -2.163  -1.652  1.00  0.00           H  
HETATM   80  H48 UNL     1       2.941  -2.037  -3.707  1.00  0.00           H  
HETATM   81  H49 UNL     1       2.988   0.211   2.357  1.00  0.00           H  
HETATM   82  H50 UNL     1       3.925  -1.152   1.725  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   32
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    8   30
CONECT    7   43   44   45
CONECT    8    9    9   32
CONECT    9   10   27
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   25   50
CONECT   13   14   15   22
CONECT   14   51   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   19   58
CONECT   18   59
CONECT   19   20   21   22
CONECT   20   60   61   62
CONECT   21   63   64   65
CONECT   22   23   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   28   29
CONECT   28   74   75   76
CONECT   29   30   77   78
CONECT   30   31   79
CONECT   31   80
CONECT   32   81   82
END

HMDB0034664
     RDKit          3D
Coflodiol
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.9705    0.2465    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    0.7729    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    2.1115    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    1.0520   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    0.7126   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.5560   -0.9443 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5886   -1.6785   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.2023    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.0491    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927    0.3726    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.4380    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -0.6946    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -0.6925    0.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1851   -2.0822    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -0.2274    2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.2916    2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    0.0680    0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3939    0.9635    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.7092   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    2.2308    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240    0.3886   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.3348   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.0104   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.5950   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -0.7840   -0.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0817   -2.2344   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    0.0849   -1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2860    1.5323   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.3097   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -1.0965   -1.9691 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3414   -1.2711   -3.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -0.1187    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -0.7700    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    0.8721    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    0.0884    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    2.6803    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.6678    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    1.8359    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    2.1547   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    0.5867   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.5472   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    0.6468   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -1.3251   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -2.3050   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -2.3899    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.2834    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.4970    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    0.2597    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.4304    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -1.6115    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.7405    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   -2.2681    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199   -2.4259   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    0.8729    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -0.8226    2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -1.2890    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    0.3932    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967   -0.7944    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    0.9311    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    2.7190   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    2.4983    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    2.6426    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232    0.8961   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367   -0.6775   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4314    0.8706   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.2763   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -0.6300   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.9733   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -1.5453   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    0.0374   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -2.5000   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -2.4904   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -2.8665   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    1.7320   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.9483   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.1476   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.6070   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.7523   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.1627   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -2.0372   -3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.2108    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -1.1522    1.7254 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  1  1
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
  8 32  1  0
 32  2  1  0
 30  6  1  0
 27  9  1  0
 25 12  1  0
 22 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  6
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  1
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,16b)-Olean-13(18)-ene-3,16-diol	HMDB
Ursadiol (obsol.)?	HMDB
(3a,16a)-13(18)-Oleanene-3,16-diol	Generator
(3Α,16α)-13(18)-oleanene-3,16-diol	Generator

Chemical Formula

C₃₀H₅₀O₂

Average Molecular Weight

442.7168

Monoisotopic Molecular Weight

442.381080844

IUPAC Name

(3R,6aR,6bS,8R,8aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,8-diol

Traditional Name

(3R,6aR,6bS,8R,8aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol

CAS Registry Number

37384-13-7

SMILES

CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]34C)=C2C1

InChI Identifier

InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21?,22?,23-,24-,27+,28+,29-,30-/m1/s1

InChI Key

RTLXJEJRLWILSU-UXDAAGEOSA-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
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034664)
Membrane (HMDB: HMDB0034664)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 242 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00017 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	0.0025 g/L	ALOGPS
logP	6.33	ALOGPS
logP	6.13	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.16 m³·mol⁻¹	ChemAxon
Polarizability	54.64 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]+	200.517	31661259
DarkChem	[M-H]-	194.144	31661259
DeepCCS	[M-2H]-	246.204	30932474
DeepCCS	[M+Na]+	220.773	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	216.2	32859911
AllCCS	[M+NH4]+	219.4	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	213.1	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	217.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coflodiol	CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]34C)=C2C1	2621.7	Standard polar	33892256
Coflodiol	CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]34C)=C2C1	3518.5	Standard non polar	33892256
Coflodiol	CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]34C)=C2C1	3637.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coflodiol,1TMS,isomer #1	CC1(C)CC[C@@]2(C)C(=C3CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C)C1	3600.6	Semi standard non polar	33892256
Coflodiol,1TMS,isomer #2	CC1(C)CC[C@@]2(C)C(=C3CCC4[C@@]5(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1	3587.1	Semi standard non polar	33892256
Coflodiol,2TMS,isomer #1	CC1(C)CC[C@@]2(C)C(=C3CCC4[C@@]5(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C)C1	3558.4	Semi standard non polar	33892256
Coflodiol,1TBDMS,isomer #1	CC1(C)CC[C@@]2(C)C(=C3CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1	3817.0	Semi standard non polar	33892256
Coflodiol,1TBDMS,isomer #2	CC1(C)CC[C@@]2(C)C(=C3CCC4[C@@]5(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1	3811.9	Semi standard non polar	33892256
Coflodiol,2TBDMS,isomer #1	CC1(C)CC[C@@]2(C)C(=C3CCC4[C@@]5(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1	4004.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Coflodiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-0236900000-a05e764df09f966b865a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coflodiol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1030290000-0a16e378fc424441fa48	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coflodiol 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 - Coflodiol 10V, Positive-QTOF	splash10-004l-0000900000-8cb95def223711131cb6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 20V, Positive-QTOF	splash10-05di-1232900000-6e5888e1fded5b1a9b17	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 40V, Positive-QTOF	splash10-066r-2469200000-462a85c64bead2a3f763	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 10V, Negative-QTOF	splash10-0006-0000900000-494db71def817a31a1da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 20V, Negative-QTOF	splash10-006x-0000900000-3803706d6d8d1d4c9ed0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 40V, Negative-QTOF	splash10-0a6r-0002900000-87e889513d6f45c87de3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 10V, Positive-QTOF	splash10-0006-0001900000-940ae3977cc9e852043a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 20V, Positive-QTOF	splash10-0ffx-0584900000-6359136a334ec2699c77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 40V, Positive-QTOF	splash10-05ic-0951000000-4fbcef69237f9be824b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 10V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 20V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coflodiol 40V, Negative-QTOF	splash10-0006-0000900000-1c5204373688b693d157	2021-09-23	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

FDB016037

KNApSAcK ID

C00055302

Chemspider ID

35013765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751602

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1844971

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 Coflodiol (HMDB0034664)

MOL for HMDB0034664 (Coflodiol)

3D MOL for HMDB0034664 (Coflodiol)

3D SDF for HMDB0034664 (Coflodiol)

3D-SDF for HMDB0034664 (Coflodiol)

PDB for HMDB0034664 (Coflodiol)

3D PDB for HMDB0034664 (Coflodiol)

SMILES for HMDB0034664 (Coflodiol)

INCHI for HMDB0034664 (Coflodiol)

Structure for HMDB0034664 (Coflodiol)

3D Structure for HMDB0034664 (Coflodiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra