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Showing metabocard for Ruscogenin (HMDB0257364)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:17:57 UTC
Update Date2021-09-26 23:13:40 UTC
HMDB IDHMDB0257364
Secondary Accession NumbersNone
Metabolite Identification
Common NameRuscogenin
DescriptionRuscogenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ruscogenin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ruscogenin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ruscogenin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257364 (Ruscogenin)

  Mrv0541 04121512072D          

 31 36  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0257364 (Ruscogenin)

HMDB0257364
     RDKit          3D
Ruscogenin
 73 78  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0257364 (Ruscogenin)

  Mrv0541 04121512072D          

 31 36  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0257364

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3

> <INCHI_KEY>
QMQIQBOGXYYATH-UHFFFAOYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.795481069651295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-14',16'-diol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.623700380999998

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.318872264595267

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.449436263710375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750183527683701

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.73780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-14',16'-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257364 (Ruscogenin)

HMDB0257364
     RDKit          3D
Ruscogenin
 73 78  0  0  0  0  0  0  0  0999 V2000
    7.9593    0.3652    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    0.6295    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.9556   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.6861   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.1542    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -0.2055    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013   -0.6259    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    1.1886    0.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    0.7408    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    1.6452   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    0.7269   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.8164   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    0.5153   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.2070   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -0.0301   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868   -0.3332   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275    0.8035    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3167    0.3632    1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.7734    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.2135    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    0.8370    2.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -0.0088    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -1.2555    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -0.0503    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -1.4720    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -1.5712    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -0.6462   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -1.3585   -2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -0.2257   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -1.0019   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -1.9575    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971   -0.5979    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4202    0.3730    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    1.1664    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    1.4576    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699    0.4052   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    2.0384   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    1.6205   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0556   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -1.0139    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -1.3439    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    0.2152    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    2.1380    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    2.4592   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    1.0885   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.8651   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.3557   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    1.3708   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.1773   -2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -1.3053   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808   -0.4532   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039    1.3706   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    0.8796    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    2.5546    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853    2.3362    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    2.0260    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    1.3310    3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -1.0877    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -1.4183    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010   -2.1291    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    0.2459    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -2.0998    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.8844   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -2.6201   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -1.4021    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.5944   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -2.1254   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -1.8499   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.4450   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -1.4349   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -2.3505    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -2.8394    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -1.4812    1.7702 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  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 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
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
  7  2  1  0
 29  9  1  0
 30  5  1  0
 27 11  1  0
 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
M  END
Download

PDB for HMDB0257364 (Ruscogenin)

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   30                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   11   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    9   30                                                  
CONECT   30   29    5   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END
Download

3D PDB for HMDB0257364 (Ruscogenin)

COMPND    HMDB0257364
HETATM    1  C1  UNL     1       7.959   0.365   0.692  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.471   0.629   0.746  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.992   0.956  -0.628  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.570   0.686  -0.903  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.741   0.154   0.212  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.404  -0.206   1.347  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.701  -0.626   1.183  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.847   1.189   0.577  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.578   0.741   0.462  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.568   1.645  -0.139  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.258   0.727  -1.053  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.709   0.816  -0.797  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.442   0.515  -2.102  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.871   0.207  -1.840  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.417  -0.030  -0.691  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.887  -0.333  -0.525  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.427   0.803   0.315  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.317   0.363   1.305  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.409   1.773   0.791  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.134   1.214   1.324  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.315   0.837   2.651  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.648  -0.009   0.568  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.048  -1.256   1.370  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.203  -0.050   0.319  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.783  -1.472   0.026  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.246  -1.571   0.002  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.375  -0.646  -0.968  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.340  -1.358  -2.331  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.744  -0.226  -0.729  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.840  -1.002  -0.288  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.734  -1.957   0.818  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.197  -0.598   0.182  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.420   0.373   1.701  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.411   1.166   0.079  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.308   1.458   1.472  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.670   0.405  -1.348  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.266   2.038  -0.809  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.124   1.620  -1.360  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.508  -0.056  -1.755  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.078  -1.014   2.137  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.832  -1.344   0.333  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.250   0.215   1.367  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.104   2.138   0.618  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.046   2.459  -0.691  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.061   1.089  -2.094  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.944   1.865  -0.536  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.016  -0.356  -2.634  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.410   1.371  -2.802  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.538   0.177  -2.721  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.948  -1.305  -0.006  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.381  -0.453  -1.495  1.00  0.00           H  
HETATM   52  H21 UNL     1      -7.104   1.371  -0.400  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.269   0.880   2.128  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.258   2.555   0.017  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.885   2.336   1.649  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.379   2.026   1.328  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.042   1.331   3.101  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.070  -1.088   1.791  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.374  -1.418   2.238  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.101  -2.129   0.696  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.669   0.246   1.250  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.081  -2.100   0.885  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.209  -1.884  -0.886  1.00  0.00           H  
HETATM   64  H33 UNL     1      -0.063  -2.620  -0.322  1.00  0.00           H  
HETATM   65  H34 UNL     1       0.053  -1.402   1.057  1.00  0.00           H  
HETATM   66  H35 UNL     1       0.312  -0.594  -3.119  1.00  0.00           H  
HETATM   67  H36 UNL     1      -0.447  -2.125  -2.376  1.00  0.00           H  
HETATM   68  H37 UNL     1       1.353  -1.850  -2.434  1.00  0.00           H  
HETATM   69  H38 UNL     1       2.054   0.445  -1.572  1.00  0.00           H  
HETATM   70  H39 UNL     1       3.427  -1.435  -1.144  1.00  0.00           H  
HETATM   71  H40 UNL     1       3.770  -2.351   1.045  1.00  0.00           H  
HETATM   72  H41 UNL     1       2.111  -2.839   0.668  1.00  0.00           H  
HETATM   73  H42 UNL     1       2.411  -1.481   1.770  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    7   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    8   30
CONECT    6    7
CONECT    7   40   41
CONECT    8    9
CONECT    9   10   29   42
CONECT   10   11   43   44
CONECT   11   12   27   45
CONECT   12   13   24   46
CONECT   13   14   47   48
CONECT   14   15   15   49
CONECT   15   16   22
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   54   55
CONECT   20   21   22   56
CONECT   21   57
CONECT   22   23   24
CONECT   23   58   59   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   29
CONECT   28   66   67   68
CONECT   29   30   69
CONECT   30   31   70
CONECT   31   71   72   73
END
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SMILES for HMDB0257364 (Ruscogenin)

CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(C)CO1
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INCHI for HMDB0257364 (Ruscogenin)

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC27H42O4
Average Molecular Weight430.629
Monoisotopic Molecular Weight430.308309832
IUPAC Name5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-14',16'-diol
Traditional Name5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-14',16'-diol
CAS Registry NumberNot Available
SMILES
CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3
InChI KeyQMQIQBOGXYYATH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Spirostane skeleton
  • 3-hydroxy-delta-5-steroid
  • 1-hydroxysteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Steroid
  • Ketal
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3068181
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3842686
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]