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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:10:18 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039642

Secondary Accession Numbers

HMDB39642

Metabolite Identification

Common Name

Rofficerone

Description

Rofficerone 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 Rofficerone.

Structure

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


  Mrv0541 05061311172D          

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M  END

HMDB0039642
     RDKit          3D
Rofficerone
 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061311172D          

 32 36  0  0  0  0            999 V2000
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 24 25  2  0  0  0  0
 26 27  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
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039642

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h9,19,21-22,24,32H,10-18H2,1-8H3

> <INCHI_KEY>
JGOGEYGCWRVPQA-UHFFFAOYSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.0523413592344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.6384332913333335

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.958292729748994

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.775074972671955

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7101821316035964

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.8406

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039642
     RDKit          3D
Rofficerone
 80 84  0  0  0  0  0  0  0  0999 V2000
   -3.3834    0.0081   -2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.0546   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -0.6458   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -0.3817   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    0.6216   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    0.7927   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.4735   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -0.0799   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    0.7403   -2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.2371   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386   -0.8212   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.0890   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    0.0209    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    1.0886    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    2.4085   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.3636    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.7774    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.2190    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.1391    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -1.1078    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -2.4191    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.4049    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -2.6278   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -1.8076    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.7592    2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.4388    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -1.4625    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    0.9214    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    1.9557    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.4322   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    1.4859   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142    2.3503   -1.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.5145   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.5469   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    1.0433   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -0.5718   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -1.7592   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    1.3589   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    1.5770   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.2739   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -1.1072   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    1.8284   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.3246   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.7418   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.5716    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -2.0348   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.5307   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -1.7746   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    3.1407   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    2.2134   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    2.8232    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.4689    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.6843    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.2400    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.7994    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -0.6028    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    1.0383    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    0.7431    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776   -0.6990    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.3083    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -3.1601    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -2.9634   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -2.3144   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -3.2605   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -3.2534   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -2.7357    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.0739    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -1.1765    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.1633    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -2.4028    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -1.0012    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -1.6688    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.3435    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    0.8777    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    2.8103    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    2.4181    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682    1.7470   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    2.1861    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    0.4214   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    3.2416   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 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
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.258  -2.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.925  -3.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.591  -2.258   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.591  -0.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.577   0.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.925   0.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.925   1.592   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.591   2.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.743   1.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.076   2.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.076   3.902   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.743   4.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.744   2.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.744   3.902   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.410   4.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.133   6.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.602  -4.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.592  -3.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.582  -4.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.258   0.822   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.258  -0.718   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.592   0.052   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.926  -0.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.926  -2.258   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.259  -3.028   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.743  -1.488   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.743   0.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.076  -0.718   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.410   0.052   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.410   1.592   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.744   0.822   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.687   6.032   0.000  0.00  0.00           O+0
CONECT    1    2   18   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   27                                             
CONECT    5    4                                                            
CONECT    6    4    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11                                                            
CONECT   13   14   30                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   16   32                                             
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    1   17   19   24                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1    6   20   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   18   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    4    9   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   10   13   29   31                                             
CONECT   31   30                                                            
CONECT   32   15                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0039642
HETATM    1  C1  UNL     1      -3.383   0.008  -2.552  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.840   0.055  -1.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.937  -0.646  -0.174  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.486  -0.382  -0.335  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.945   0.622  -0.954  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.507   0.793  -1.056  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.318  -0.473  -0.867  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.756  -0.080  -0.928  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.870   0.740  -2.225  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.713  -1.237  -0.970  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.139  -0.821  -1.256  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.525   0.089  -0.170  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.655   0.021   0.333  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.598   1.089   0.342  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.952   2.408  -0.366  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.894   1.364   1.813  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.137   0.777   0.231  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.622   0.219   1.515  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.157  -0.139   1.517  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.822  -1.108   0.381  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.491  -2.419   0.758  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.612  -1.405   0.277  1.00  0.00           C  
HETATM   23  C22 UNL     1      -0.796  -2.628  -0.641  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.241  -1.808   1.592  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.140  -0.759   2.158  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.314  -0.439   1.250  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.403  -1.463   1.616  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.799   0.921   1.615  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.692   1.956   0.550  1.00  0.00           C  
HETATM   30  C29 UNL     1      -4.306   1.432  -0.710  1.00  0.00           C  
HETATM   31  C30 UNL     1      -5.829   1.486  -0.487  1.00  0.00           C  
HETATM   32  O2  UNL     1      -4.114   2.350  -1.776  1.00  0.00           O  
HETATM   33  H1  UNL     1      -2.397  -0.515  -2.663  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.072  -0.547  -3.224  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.343   1.043  -3.005  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.791  -0.572  -1.108  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.097  -1.759  -0.372  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.584   1.359  -1.408  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.753   1.577  -0.303  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.708   1.274  -2.036  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.107  -1.107  -1.764  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.652   1.828  -2.012  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.202   0.325  -3.016  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.867   0.742  -2.655  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.821  -1.572   0.108  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.459  -2.035  -1.661  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.374  -0.531  -2.263  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.735  -1.775  -1.091  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.149   3.141  -0.294  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.291   2.213  -1.414  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.845   2.823   0.147  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.864   0.469   2.439  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.980   1.684   1.817  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.352   2.240   2.199  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.671   1.799   0.077  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.234  -0.603   1.887  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.717   1.038   2.289  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.507   0.743   1.534  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.978  -0.699   2.457  1.00  0.00           H  
HETATM   60  H28 UNL     1       2.174  -2.308   1.652  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.739  -3.160   1.185  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.939  -2.963  -0.068  1.00  0.00           H  
HETATM   63  H31 UNL     1      -1.064  -2.314  -1.683  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.641  -3.261  -0.298  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.078  -3.253  -0.725  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.880  -2.736   1.497  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.504  -2.074   2.376  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.548  -1.177   3.119  1.00  0.00           H  
HETATM   69  H37 UNL     1      -1.610   0.163   2.468  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.961  -2.403   1.977  1.00  0.00           H  
HETATM   71  H39 UNL     1      -5.029  -1.001   2.424  1.00  0.00           H  
HETATM   72  H40 UNL     1      -5.070  -1.669   0.779  1.00  0.00           H  
HETATM   73  H41 UNL     1      -3.267   1.344   2.520  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.866   0.878   1.940  1.00  0.00           H  
HETATM   75  H43 UNL     1      -4.359   2.810   0.882  1.00  0.00           H  
HETATM   76  H44 UNL     1      -2.696   2.418   0.437  1.00  0.00           H  
HETATM   77  H45 UNL     1      -6.368   1.747  -1.397  1.00  0.00           H  
HETATM   78  H46 UNL     1      -6.096   2.186   0.306  1.00  0.00           H  
HETATM   79  H47 UNL     1      -6.121   0.421  -0.247  1.00  0.00           H  
HETATM   80  H48 UNL     1      -4.145   3.242  -1.356  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   30   36
CONECT    3    4   26   37
CONECT    4    5    5   22
CONECT    5    6   38
CONECT    6    7   39   40
CONECT    7    8   20   41
CONECT    8    9   10   17
CONECT    9   42   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   13   14
CONECT   14   15   16   17
CONECT   15   49   50   51
CONECT   16   52   53   54
CONECT   17   18   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   22
CONECT   21   60   61   62
CONECT   22   23   24
CONECT   23   63   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   28
CONECT   27   70   71   72
CONECT   28   29   73   74
CONECT   29   30   75   76
CONECT   30   31   32
CONECT   31   77   78   79
CONECT   32   80
END

HMDB0039642
     RDKit          3D
Rofficerone
 80 84  0  0  0  0  0  0  0  0999 V2000
   -3.3834    0.0081   -2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.0546   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -0.6458   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -0.3817   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    0.6216   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    0.7927   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.4735   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -0.0799   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    0.7403   -2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.2371   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386   -0.8212   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.0890   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    0.0209    0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    1.0886    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    2.4085   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.3636    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.7774    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.2190    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.1391    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -1.1078    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -2.4191    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.4049    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -2.6278   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -1.8076    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.7592    2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.4388    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -1.4625    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    0.9214    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    1.9557    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.4322   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    1.4859   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142    2.3503   -1.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.5145   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.5469   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    1.0433   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   -0.5718   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -1.7592   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    1.3589   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    1.5770   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.2739   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -1.1072   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    1.8284   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.3246   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.7418   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.5716    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -2.0348   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.5307   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -1.7746   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    3.1407   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    2.2134   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    2.8232    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.4689    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.6843    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.2400    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.7994    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -0.6028    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    1.0383    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    0.7431    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776   -0.6990    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.3083    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -3.1601    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -2.9634   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -2.3144   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -3.2605   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -3.2534   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -2.7357    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.0739    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -1.1765    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.1633    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -2.4028    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -1.0012    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -1.6688    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.3435    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    0.8777    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    2.8103    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    2.4181    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682    1.7470   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    2.1861    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    0.4214   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    3.2416   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 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
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.7009

Monoisotopic Molecular Weight

440.36543078

IUPAC Name

11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

Traditional Name

11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

CAS Registry Number

150148-82-6

SMILES

CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O

InChI Identifier

InChI=1S/C30H48O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h9,19,21-22,24,32H,10-18H2,1-8H3

InChI Key

JGOGEYGCWRVPQA-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
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
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

Cytoplasm (HMDB: HMDB0039642)
Cell membrane (HMDB: HMDB0039642)

Cellular substructure

Extracellular (HMDB: HMDB0039642)
Membrane (HMDB: HMDB0039642)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039642)

Source

Endogenous

Endogenous (HMDB: HMDB0039642)

Plant

Plant (HMDB: HMDB0039642)

Animal

Animal (HMDB: HMDB0039642)

Exogenous

Food

Food (HMDB: HMDB0039642)

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039642)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039642)

Cellular process

Cell signaling (HMDB: HMDB0039642)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039642)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039642)

Nutrient

Nutrient (HMDB: HMDB0039642)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039642)

Emulsifier (HMDB: HMDB0039642)

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	0.0044 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	0.00023 g/L	ALOGPS
logP	6.64	ALOGPS
logP	6.64	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.78	ChemAxon
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.84 m³·mol⁻¹	ChemAxon
Polarizability	54.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.2	31661259
DarkChem	[M-H]-	195.225	31661259
DeepCCS	[M+H]+	217.727	30932474
DeepCCS	[M-H]-	215.369	30932474
DeepCCS	[M-2H]-	248.918	30932474
DeepCCS	[M+Na]+	224.146	30932474
AllCCS	[M+H]+	213.9	32859911
AllCCS	[M+H-H2O]+	212.1	32859911
AllCCS	[M+NH4]+	215.6	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	214.2	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rofficerone	CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3401.1	Standard polar	33892256
Rofficerone	CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3556.4	Standard non polar	33892256
Rofficerone	CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3616.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rofficerone,1TMS,isomer #1	CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C	3592.6	Semi standard non polar	33892256
Rofficerone,1TMS,isomer #2	CC1C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3603.8	Semi standard non polar	33892256
Rofficerone,2TMS,isomer #1	CC1C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C	3619.4	Semi standard non polar	33892256
Rofficerone,2TMS,isomer #1	CC1C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C	3394.0	Standard non polar	33892256
Rofficerone,1TBDMS,isomer #1	CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C(C)(C)C	3810.1	Semi standard non polar	33892256
Rofficerone,1TBDMS,isomer #2	CC1C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O	3814.9	Semi standard non polar	33892256
Rofficerone,2TBDMS,isomer #1	CC1C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C(C)(C)C	4059.8	Semi standard non polar	33892256
Rofficerone,2TBDMS,isomer #1	CC1C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O[Si](C)(C)C(C)(C)C	3832.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rofficerone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0027900000-0346a32082bd6b3d1356	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rofficerone GC-MS (1 TMS) - 70eV, Positive	splash10-000t-1002900000-73889adf60d48436d290	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rofficerone 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 - Rofficerone 10V, Positive-QTOF	splash10-00dl-0000900000-683762a3c75bcf2d4059	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 20V, Positive-QTOF	splash10-00xu-0159700000-533fb0a3ee838de207a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 40V, Positive-QTOF	splash10-02u1-1349300000-da1ef55f85d93859d459	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 10V, Negative-QTOF	splash10-000i-0000900000-3133e8153d1da8adb785	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 20V, Negative-QTOF	splash10-000i-0000900000-91043261391934986782	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 40V, Negative-QTOF	splash10-00di-4002900000-ea4c3e1399647617c690	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 10V, Negative-QTOF	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 20V, Negative-QTOF	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 40V, Negative-QTOF	splash10-000i-0000900000-71e45ba116001e4f6ccb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 10V, Positive-QTOF	splash10-0596-0001900000-297598f6b78d99241860	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 20V, Positive-QTOF	splash10-0kmr-0593400000-9d09789dd82d52be7bab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rofficerone 40V, Positive-QTOF	splash10-0a5i-2930000000-c4027728b2b2f05f1c5c	2021-09-22	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

FDB019270

KNApSAcK ID

C00035383

Chemspider ID

35014844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879041

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 Rofficerone (HMDB0039642)

MOL for HMDB0039642 (Rofficerone)

3D MOL for HMDB0039642 (Rofficerone)

3D SDF for HMDB0039642 (Rofficerone)

3D-SDF for HMDB0039642 (Rofficerone)

PDB for HMDB0039642 (Rofficerone)

3D PDB for HMDB0039642 (Rofficerone)

SMILES for HMDB0039642 (Rofficerone)

INCHI for HMDB0039642 (Rofficerone)

Structure for HMDB0039642 (Rofficerone)

3D Structure for HMDB0039642 (Rofficerone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra