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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:31:51 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033769

Secondary Accession Numbers

HMDB33769

Metabolite Identification

Common Name

Rockogenin

Description

Halofuginone, also known as stenorol or C16H17BRCLN3O3, belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Halofuginone is a very strong basic compound (based on its pKa). Poultry feed additive for prevention of coccidiosis. ; Halofuginone, a fully synthetic small molecule, is a potent and selective regulator of stromal cell activation, cell migration and Collagen type I synthesis, a process that has been identified as a 'master switch' in the body's tissue repair process.

Structure

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


  Mrv0541 05061307212D          

 31 36  0  0  0  0            999 V2000
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    4.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0772    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0266    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    4.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2617    5.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
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 30 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
M  END

HMDB0033769
     RDKit          3D
Rockogenin
 75 80  0  0  0  0  0  0  0  0999 V2000
    6.4605    2.2301    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.9369   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7400   -1.8952    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.8278    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 75  1  0
M  END


  Mrv0541 05061307212D          

 31 36  0  0  0  0            999 V2000
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0033769

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3

> <INCHI_KEY>
BQNMOLSYHYSCMS-UHFFFAOYSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.6359

> <EXACT_MASS>
432.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.72582022763372

> <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]icosane]-10',16'-diol

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.102073868333334

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396318178996

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678837261728795

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560752262354572

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
120.9314

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-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]icosane]-10',16'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033769
     RDKit          3D
Rockogenin
 75 80  0  0  0  0  0  0  0  0999 V2000
    6.4605    2.2301    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.9369   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -0.2715    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -0.6025    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.3707    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036   -0.2980   -1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    0.9654   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.8201    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.5175    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    1.3884   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    0.4477   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.4920    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.7996    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    1.7834    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    0.5001    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    0.6904    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1413    1.2194    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    2.4942    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828    1.3010   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.1420   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -0.3595   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.7215    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.5839   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -1.8952    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.8278    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -3.1540    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.9699   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -1.5726   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -0.7043   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -1.4906    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -1.8954    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    2.5938    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    3.0372   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    2.0194    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.8917   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   -1.1553   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611   -0.1955    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    0.1410    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.6039    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    1.1308   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.7530   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.2286    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    2.2003    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.8936   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.7458   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.2547    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    2.6360    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    2.0705   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    2.6821    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.9544    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -0.1171    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151    1.3611    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -0.2948    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359    0.5817   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    2.4231    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    1.3360   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    2.2895   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -0.6645   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    0.4447   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388   -1.5964   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -1.9309    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -2.5177   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.5525   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.7299   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -2.1520    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -1.5132    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -3.7787    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -0.7944   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.3993   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.0077   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.2739   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -2.2816   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.1347    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.7726    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -2.2134    2.1676 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  1  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
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 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
 23 12  1  0
 21 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
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  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      -1.028   7.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394   5.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.437   6.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.685   6.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.974  10.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.436  10.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.467   6.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.512   6.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.975   6.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.987   6.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.357   9.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.112   9.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.900   6.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.035   8.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.491   7.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.626   6.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.820   9.072   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.203   7.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.745   8.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.591   7.606   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.208   8.803   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.744   9.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.362   6.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.994   7.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.128   7.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.516   7.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.531   8.035   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.741   7.964   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.671   4.764   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.555   9.226   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.222   9.411   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   17                                                       
CONECT    6    5   19                                                       
CONECT    7   10   15                                                       
CONECT    8    9   18                                                       
CONECT    9    8   25                                                       
CONECT   10    7   27                                                       
CONECT   11   17   18                                                       
CONECT   12   21   22                                                       
CONECT   13   20   23                                                       
CONECT   14   15   30                                                       
CONECT   15    1    7   14                                                  
CONECT   16    2   24   27                                                  
CONECT   17    5   11   25                                                  
CONECT   18    8   11   28                                                  
CONECT   19    6   20   21                                                  
CONECT   20   13   19   25                                                  
CONECT   21   12   19   26                                                  
CONECT   22   12   24   31                                                  
CONECT   23   13   26   29                                                  
CONECT   24   16   22   26                                                  
CONECT   25    3    9   17   20                                             
CONECT   26    4   21   23   24                                             
CONECT   27   10   16   30   31                                             
CONECT   28   18                                                            
CONECT   29   23                                                            
CONECT   30   14   27                                                       
CONECT   31   22   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0033769
HETATM    1  C1  UNL     1       6.461   2.230   0.379  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.287   0.937  -0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.416  -0.272   0.469  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.108  -0.603   1.202  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.995  -0.371   0.276  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.404  -0.298  -1.056  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.024   0.965  -1.192  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.277   0.820   0.519  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.953   0.517   0.665  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.977   1.388  -0.027  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.080   0.448  -0.553  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.361   0.492   0.208  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.062   1.800   0.113  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.223   1.783   1.092  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.973   0.500   1.079  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.451   0.690   1.244  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.141   1.219   0.038  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.658   2.494   0.304  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.283   1.301  -1.186  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.370   0.142  -1.381  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.711  -0.359  -0.132  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.349  -1.721   0.184  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.261  -0.584  -0.408  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.740  -1.895   0.081  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.254  -1.828   0.467  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.200  -3.154   0.277  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.513  -0.970  -0.466  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.321  -1.573  -1.872  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.882  -0.704  -0.278  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.922  -1.491   0.320  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.878  -1.895   1.736  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.505   2.594   0.289  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.810   3.037  -0.008  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.252   2.019   1.450  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.136   0.892  -1.142  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.587  -1.155  -0.210  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.261  -0.196   1.149  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.063   0.141   2.041  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.234  -1.604   1.606  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.158   1.131  -2.265  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.311   1.753  -0.821  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.664   0.229   1.693  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.585   2.200   0.593  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.518   1.894  -0.880  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.286   0.746  -1.592  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.234   0.255   1.292  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.400   2.636   0.449  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.376   2.070  -0.913  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.888   2.682   0.953  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.762   1.954   2.109  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.637  -0.117   1.965  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.615   1.361   2.116  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.898  -0.295   1.528  1.00  0.00           H  
HETATM   54  H23 UNL     1      -7.036   0.582  -0.213  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.228   2.423   1.093  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.991   1.336  -2.067  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.741   2.289  -1.255  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.968  -0.664  -1.900  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.616   0.445  -2.166  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.439  -1.596  -0.087  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.347  -1.931   1.264  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.966  -2.518  -0.453  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.059  -0.552  -1.520  1.00  0.00           H  
HETATM   64  H33 UNL     1      -1.945  -2.730  -0.617  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.339  -2.152   1.005  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.241  -1.513   1.508  1.00  0.00           H  
HETATM   67  H36 UNL     1      -0.229  -3.779   0.894  1.00  0.00           H  
HETATM   68  H37 UNL     1       0.077  -0.794  -2.617  1.00  0.00           H  
HETATM   69  H38 UNL     1      -0.385  -2.399  -1.879  1.00  0.00           H  
HETATM   70  H39 UNL     1       1.303  -2.008  -2.226  1.00  0.00           H  
HETATM   71  H40 UNL     1       2.298  -0.274  -1.249  1.00  0.00           H  
HETATM   72  H41 UNL     1       3.333  -2.282  -0.346  1.00  0.00           H  
HETATM   73  H42 UNL     1       3.305  -1.135   2.456  1.00  0.00           H  
HETATM   74  H43 UNL     1       3.584  -2.773   1.856  1.00  0.00           H  
HETATM   75  H44 UNL     1       1.944  -2.213   2.168  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   23   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   21   51
CONECT   16   17   52   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   23
CONECT   22   60   61   62
CONECT   23   24   63
CONECT   24   25   64   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   29
CONECT   28   68   69   70
CONECT   29   30   71
CONECT   30   31   72
CONECT   31   73   74   75
END

HMDB0033769
     RDKit          3D
Rockogenin
 75 80  0  0  0  0  0  0  0  0999 V2000
    6.4605    2.2301    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.9369   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -0.2715    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -0.6025    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.3707    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036   -0.2980   -1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    0.9654   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.8201    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.5175    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    1.3884   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    0.4477   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.4920    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.7996    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    1.7834    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    0.5001    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    0.6904    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1413    1.2194    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    2.4942    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828    1.3010   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.1420   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -0.3595   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.7215    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.5839   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -1.8952    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.8278    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -3.1540    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.9699   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -1.5726   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -0.7043   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -1.4906    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -1.8954    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    2.5938    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    3.0372   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    2.0194    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.8917   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   -1.1553   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611   -0.1955    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    0.1410    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.6039    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    1.1308   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.7530   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.2286    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    2.2003    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.8936   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.7458   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.2547    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    2.6360    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    2.0705   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    2.6821    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.9544    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -0.1171    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151    1.3611    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -0.2948    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359    0.5817   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    2.4231    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9912    1.3360   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    2.2895   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -0.6645   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    0.4447   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388   -1.5964   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -1.9309    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -2.5177   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.5525   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.7299   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -2.1520    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -1.5132    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -3.7787    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -0.7944   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.3993   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.0077   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.2739   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -2.2816   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.1347    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.7726    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -2.2134    2.1676 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  1  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
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 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
 23 12  1  0
 21 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
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-4(3H)-quinazolinone, 9ci	HMDB
C16H17BRCLN3O3	HMDB
Halofuginona	HMDB
Halofuginonum	HMDB
7-Bromo-6-chlorofebrifugine	HMDB
Stenorol	HMDB
Halofunginone	HMDB
(3beta,5alpha,12beta,25R)-Spirostan-3,12-diol	HMDB
5alpha,25alpha-Spirostan-3beta,12-diol	HMDB
Rocogenin	HMDB

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.6359

Monoisotopic Molecular Weight

432.323959896

IUPAC Name

5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',16'-diol

Traditional Name

5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',16'-diol

CAS Registry Number

16653-52-4

SMILES

CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3

InChI Key

BQNMOLSYHYSCMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Pyrimidone
Aryl bromide
Aryl chloride
Aryl halide
Beta-aminoketone
Benzenoid
Pyrimidine
Piperidine
Heteroaromatic compound
1,2-aminoalcohol
Ketone
Lactam
Secondary alcohol
Secondary aliphatic amine
Azacycle
Secondary amine
Organobromide
Organohalogen compound
Amine
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033769)
Cell membrane (HMDB: HMDB0033769)

Cellular substructure

Extracellular (HMDB: HMDB0033769)
Membrane (HMDB: HMDB0033769)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033769)

Source

Endogenous

Endogenous (HMDB: HMDB0033769)

Plant

Plant (HMDB: HMDB0033769)

Animal

Animal (HMDB: HMDB0033769)

Exogenous

Food

Food (HMDB: HMDB0033769)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033769)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033769)

Cellular process

Cell signaling (HMDB: HMDB0033769)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033769)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033769)

Nutrient

Nutrient (HMDB: HMDB0033769)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033769)

Emulsifier (HMDB: HMDB0033769)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 220 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	3.49	ALOGPS
logP	4.1	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.93 m³·mol⁻¹	ChemAxon
Polarizability	51.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.52	31661259
DarkChem	[M-H]-	194.56	31661259
DeepCCS	[M-2H]-	240.478	30932474
DeepCCS	[M+Na]+	216.288	30932474
AllCCS	[M+H]+	211.5	32859911
AllCCS	[M+H-H2O]+	209.5	32859911
AllCCS	[M+NH4]+	213.3	32859911
AllCCS	[M+Na]+	213.8	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	209.0	32859911
AllCCS	[M+HCOO]-	211.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rockogenin	CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)OC11CCC(C)CO1	2893.4	Standard polar	33892256
Rockogenin	CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)OC11CCC(C)CO1	3257.1	Standard non polar	33892256
Rockogenin	CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)OC11CCC(C)CO1	3594.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rockogenin,1TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CC(O)C3(C)C1C2C	3524.4	Semi standard non polar	33892256
Rockogenin,1TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(O[Si](C)(C)C)C3(C)C1C2C	3510.3	Semi standard non polar	33892256
Rockogenin,2TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CC(O[Si](C)(C)C)C3(C)C1C2C	3474.0	Semi standard non polar	33892256
Rockogenin,1TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CC(O)C3(C)C1C2C	3750.4	Semi standard non polar	33892256
Rockogenin,1TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	3740.6	Semi standard non polar	33892256
Rockogenin,2TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CC(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	3955.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rockogenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1549700000-a518737970031faa7b75	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rockogenin GC-MS (2 TMS) - 70eV, Positive	splash10-03di-4311690000-62b4b4a21ad4ac20d128	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rockogenin 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 - Rockogenin 10V, Positive-QTOF	splash10-014i-3025900000-24e394e51aa633bb3e22	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 20V, Positive-QTOF	splash10-00xr-4093300000-c0056049ab2eb838b92c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 40V, Positive-QTOF	splash10-0ldi-9026000000-c32913c5e74b4d7e4b50	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 10V, Positive-QTOF	splash10-014i-3025900000-24e394e51aa633bb3e22	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 20V, Positive-QTOF	splash10-00xr-4093300000-c0056049ab2eb838b92c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 40V, Positive-QTOF	splash10-0ldi-9026000000-c32913c5e74b4d7e4b50	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 10V, Negative-QTOF	splash10-00lr-3001900000-1d0d8bd1b59b2a55d8d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 20V, Negative-QTOF	splash10-02u0-2009600000-4ed9d1d982ffbd150805	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 40V, Negative-QTOF	splash10-014i-9005000000-ba947fa438d494d461ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 10V, Negative-QTOF	splash10-00lr-3001900000-1d0d8bd1b59b2a55d8d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 20V, Negative-QTOF	splash10-02u0-2009600000-4ed9d1d982ffbd150805	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 40V, Negative-QTOF	splash10-014i-9005000000-ba947fa438d494d461ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 10V, Positive-QTOF	splash10-001i-0000900000-315a366dbe558946edb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 20V, Positive-QTOF	splash10-00lv-0473900000-1c4bdd89e12ee67d24cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 40V, Positive-QTOF	splash10-0aos-3943000000-2641710c36ccb16d4fcd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 10V, Negative-QTOF	splash10-001i-0000900000-f99193fc2ae16b7de32c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 20V, Negative-QTOF	splash10-001i-0000900000-ac627da97db59b607ca4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rockogenin 40V, Negative-QTOF	splash10-02u3-0801900000-01f0701dfa0d5e1c57f8	2021-09-25	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

FDB008457

KNApSAcK ID

Not Available

Chemspider ID

56619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Halofuginone

METLIN ID

Not Available

PubChem Compound

62894

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Rockogenin (HMDB0033769)

MOL for HMDB0033769 (Rockogenin)

3D MOL for HMDB0033769 (Rockogenin)

3D SDF for HMDB0033769 (Rockogenin)

3D-SDF for HMDB0033769 (Rockogenin)

PDB for HMDB0033769 (Rockogenin)

3D PDB for HMDB0033769 (Rockogenin)

SMILES for HMDB0033769 (Rockogenin)

INCHI for HMDB0033769 (Rockogenin)

Structure for HMDB0033769 (Rockogenin)

3D Structure for HMDB0033769 (Rockogenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra