Hmdb loader

Showing metabocard for Miliacin (HMDB0034513)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:21:55 UTC
Update Date2022-03-07 02:54:08 UTC
HMDB IDHMDB0034513
Secondary Accession Numbers
  • HMDB34513
Metabolite Identification
Common NameMiliacin
DescriptionMiliacin 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 Miliacin.
Structure
Data?1563862573
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034513 (Miliacin)


  Mrv0541 02241214302D          

 32 36  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034513 (Miliacin)

HMDB0034513
     RDKit          3D
Miliacin
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.7193    2.5125   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9227    1.0501   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6538   -1.7749   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034513 (Miliacin)


  Mrv0541 02241214302D          

 32 36  0  0  0  0            999 V2000
    2.1434    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034513

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3

> <INCHI_KEY>
YZBNXQLCEJJXSC-UHFFFAOYSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48250048338038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicene

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
8.046267338

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126412936667557

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
136.65849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydropicene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034513 (Miliacin)

HMDB0034513
     RDKit          3D
Miliacin
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.7193    2.5125   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    1.2246   -1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.0501   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    0.6507   -2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    0.5428   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -0.4095   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.7749   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.0301    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.8481    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.3099    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -0.4155    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -1.9012    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -0.1491   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.8720   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.3754   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    0.3631   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.0128    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    0.3047   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655    0.0202   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260   -1.3030   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    1.0781   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    0.3290    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -0.2437    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -0.6982    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -2.1723    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.5682    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.3726    2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    0.4802    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.9156    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    0.0682    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    0.7152    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.2208   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225    2.5151   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    2.9697   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    3.2083   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    2.0376   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -0.1851   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.5192   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    1.5356   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.2399   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -1.7390   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -2.1556   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -2.5298   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.0401    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -1.9170    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -0.8076    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -1.0149    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.6385    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -2.0806    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -2.2598    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -2.4947    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.9366   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -1.9654   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7012   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.2494   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    0.2044   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    1.4329   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    0.8059   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -1.9811   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6039   -1.8307   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8470   -1.1902   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    2.0795   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349    0.9180   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    0.7954   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9590   -0.0216    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    1.4576    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   -1.0459    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    0.5417    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -2.7448    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -2.4014   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -2.4957    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.2484    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.5788    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.1389    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    1.3966    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    2.5875    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    1.9919    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    2.3881   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.4740    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458    1.0528    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -0.1175    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153   -1.4633   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -2.0474    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -1.1149    0.4754 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 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
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 30  3  1  0
 13  6  1  0
 28 16  1  0
 28 11  1  0
 24 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END
Download

PDB for HMDB0034513 (Miliacin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001   3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335   1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.335  -1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.336   0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.336  -0.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -1.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -2.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.335  -3.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.332  -3.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.332  -1.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.332  -0.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.345   5.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.336   3.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.324   5.029   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -0.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -1.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -3.081   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.333  -3.851   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.657  -5.029   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -3.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.676  -5.029   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -2.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -3.081   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6   14   16   31                                             
CONECT    8    9   22                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14    3    7   13   15                                             
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19    6   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   32                                                       
CONECT   28   29                                                            
CONECT   29   18   26   28   30                                             
CONECT   30   29                                                            
CONECT   31    7                                                            
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END
Download

3D PDB for HMDB0034513 (Miliacin)

COMPND    HMDB0034513
HETATM    1  C1  UNL     1       6.719   2.512  -1.042  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.263   1.225  -1.208  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.923   1.050  -0.983  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.216   0.651  -2.254  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.750   0.543  -2.094  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.324  -0.410  -0.962  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.654  -1.775  -1.503  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.110  -0.030   0.246  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.655  -0.848   1.400  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.274  -0.310   1.803  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.344  -0.416   0.668  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.066  -1.901   0.668  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.892  -0.149  -0.688  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.055  -0.872  -1.641  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.443  -0.375  -1.543  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.849   0.363  -0.329  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.254  -0.013   0.067  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.215   0.305  -0.794  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.666   0.020  -0.585  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.126  -1.303  -1.052  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.496   1.078  -1.347  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.929   0.329   0.869  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.990  -0.244   1.843  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.646  -0.698   1.311  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.785  -2.172   0.992  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.597  -0.568   2.392  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.512   0.373   2.157  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.895   0.480   0.803  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.315   1.916   0.759  1.00  0.00           C  
HETATM   30  C29 UNL     1       4.595   0.068   0.093  1.00  0.00           C  
HETATM   31  C30 UNL     1       5.092   0.715   1.405  1.00  0.00           C  
HETATM   32  C31 UNL     1       5.333  -1.221  -0.010  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.822   2.515  -1.252  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.529   2.970  -0.068  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.302   3.208  -1.823  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.462   2.038  -0.684  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.742  -0.185  -2.705  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.383   1.519  -2.961  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.356   1.536  -1.791  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.273   0.240  -3.028  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.537  -1.739  -2.213  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.852  -2.156  -2.156  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.911  -2.530  -0.771  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.808   1.040   0.477  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.490  -1.917   1.164  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.258  -0.808   2.305  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.976  -1.015   2.641  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.435   0.639   2.288  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.037  -2.081   0.229  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.129  -2.260   1.740  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.759  -2.495   0.253  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.700   0.937  -0.931  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.044  -1.965  -1.529  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.413  -0.701  -2.659  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.146  -1.249  -1.702  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.635   0.204  -2.503  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.020   1.433  -0.704  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.965   0.806  -1.725  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.343  -1.981  -1.440  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.604  -1.831  -0.189  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.847  -1.190  -1.893  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.105   2.079  -1.125  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.535   0.918  -1.037  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.413   0.795  -2.416  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.959  -0.022   1.090  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.888   1.458   0.945  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.485  -1.046   2.439  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.747   0.542   2.621  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.111  -2.745   1.684  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.457  -2.401  -0.046  1.00  0.00           H  
HETATM   71  H39 UNL     1      -4.794  -2.496   1.219  1.00  0.00           H  
HETATM   72  H40 UNL     1      -3.138  -0.248   3.326  1.00  0.00           H  
HETATM   73  H41 UNL     1      -2.195  -1.579   2.705  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.682   0.139   2.878  1.00  0.00           H  
HETATM   75  H43 UNL     1      -1.859   1.397   2.495  1.00  0.00           H  
HETATM   76  H44 UNL     1      -0.882   2.588   1.473  1.00  0.00           H  
HETATM   77  H45 UNL     1       0.720   1.992   1.027  1.00  0.00           H  
HETATM   78  H46 UNL     1      -0.552   2.388  -0.243  1.00  0.00           H  
HETATM   79  H47 UNL     1       4.405   1.474   1.773  1.00  0.00           H  
HETATM   80  H48 UNL     1       6.146   1.053   1.299  1.00  0.00           H  
HETATM   81  H49 UNL     1       5.157  -0.117   2.165  1.00  0.00           H  
HETATM   82  H50 UNL     1       5.615  -1.463  -1.076  1.00  0.00           H  
HETATM   83  H51 UNL     1       4.862  -2.047   0.518  1.00  0.00           H  
HETATM   84  H52 UNL     1       6.352  -1.115   0.475  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4   30   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   13
CONECT    7   41   42   43
CONECT    8    9   30   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   13   28
CONECT   12   49   50   51
CONECT   13   14   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   28   57
CONECT   17   18   18   24
CONECT   18   19   58
CONECT   19   20   21   22
CONECT   20   59   60   61
CONECT   21   62   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   26
CONECT   25   69   70   71
CONECT   26   27   72   73
CONECT   27   28   74   75
CONECT   28   29
CONECT   29   76   77   78
CONECT   30   31   32
CONECT   31   79   80   81
CONECT   32   82   83   84
END
Download

SMILES for HMDB0034513 (Miliacin)

COC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC32C)C1(C)C
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INCHI for HMDB0034513 (Miliacin)

InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methoxy-(3beta)-olean-18-eneHMDB
3b-Methoxy-18-oleaneneHMDB
3beta-Methoxyolean-18-eneHMDB
PanicolHMDB
ProsolHMDB
3 beta-Methoxyolean-18-eneMeSH, HMDB
MiliacinMeSH
Chemical FormulaC31H52O
Average Molecular Weight440.744
Monoisotopic Molecular Weight440.401816286
IUPAC Name3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicene
Traditional Name10-methoxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydropicene
CAS Registry Number5945-45-9
SMILES
COC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC32C)C1(C)C
InChI Identifier
InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3
InChI KeyYZBNXQLCEJJXSC-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
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point283 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.1e-06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.2e-05 g/LALOGPS
logP7.9ALOGPS
logP8.05ChemAxon
logS-7.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity136.66 m³·mol⁻¹ChemAxon
Polarizability56.48 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+202.39431661259
DarkChem[M-H]-198.02931661259
DeepCCS[M-2H]-243.85230932474
DeepCCS[M+Na]+219.0830932474
AllCCS[M+H]+223.432859911
AllCCS[M+H-H2O]+221.732859911
AllCCS[M+NH4]+225.032859911
AllCCS[M+Na]+225.432859911
AllCCS[M-H]-215.332859911
AllCCS[M+Na-2H]-217.332859911
AllCCS[M+HCOO]-219.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MiliacinCOC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC32C)C1(C)C3200.4Standard polar33892256
MiliacinCOC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC32C)C1(C)C3337.6Standard non polar33892256
MiliacinCOC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC32C)C1(C)C3297.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Miliacin GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-0112900000-e6009cab5f2fb0147efb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Miliacin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 10V, Positive-QTOFsplash10-0006-0001900000-61a9635a46a5711150d02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 20V, Positive-QTOFsplash10-054o-0359800000-dff1baac481bf3868b172016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 40V, Positive-QTOFsplash10-0pdj-0459300000-bc11b2e699c43e9c6c912016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 10V, Negative-QTOFsplash10-000i-0000900000-3edb930eb14ad99e32072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 20V, Negative-QTOFsplash10-000i-0000900000-3f5b84736f72540e69982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 40V, Negative-QTOFsplash10-0ab9-5004900000-4421d64ec12c966663f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 10V, Negative-QTOFsplash10-000i-0000900000-6abf4200d93b5ca719d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 20V, Negative-QTOFsplash10-000i-0000900000-6abf4200d93b5ca719d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 40V, Negative-QTOFsplash10-000i-0000900000-090c179ec3aa50e0c5152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 10V, Positive-QTOFsplash10-0006-0000900000-6ad6e010cd772a499c002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 20V, Positive-QTOFsplash10-007x-4963500000-f236b9f737b05526bd342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Miliacin 40V, Positive-QTOFsplash10-000i-1910000000-cd78b8c4868bb4df6bd22021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013014
KNApSAcK IDC00051605
Chemspider ID35013731
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15560539
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1843631
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.