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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:28:43 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036344

Secondary Accession Numbers

HMDB36344

Metabolite Identification

Common Name

Tetrahydropersin

Description

Tetrahydropersin belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, tetrahydropersin is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Tetrahydropersin.

Structure

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

  Mrv0541 05061309042D          

 27 26  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0036344
     RDKit          3D
Tetrahydropersin
 71 70  0  0  0  0  0  0  0  0999 V2000
   -9.6920   -0.1540    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0544   -0.6329    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710    0.4959   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2904    1.1461    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.2411    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -0.4019   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    0.5238   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    1.4152   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    0.6462    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -0.2267   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.9508   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.0398    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.8217   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.0152   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.8610   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -1.6551   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.5569   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.9105   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -2.6415   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -0.4846   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -0.2498    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509   -1.0172    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427    1.2052    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211    1.5764    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102    1.2244    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    1.6946    2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858    0.4776    2.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977   -0.1396    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5321   -0.8094    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0118    0.8965    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3957   -1.4968    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8764   -0.9868   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447    0.1567   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523    1.2811   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665    2.0590   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7718    1.5171    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951   -0.5395    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    0.8401    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -1.1183   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -1.0347    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.1761   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.0995   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    2.0092   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    2.1031    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4397    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.0931    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.0089   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.3509   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -1.5903    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -1.6554   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.5724    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.6496    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.4942   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    1.5232   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -0.6215   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    0.7050   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.2024   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -1.5812   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -2.2352   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.9201   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -3.3122   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -3.1713   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    0.1765   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.1752    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.6400   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.9962    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.8141   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    1.5886    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4056    0.8589    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672    2.1619    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279    2.4658    2.9447 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
  7  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
 18 19  2  0
 18 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  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
M  END

  Mrv0541 05061309042D          

 27 26  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036344

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CC(O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h23,26H,3-20H2,1-2H3

> <INCHI_KEY>
ZLVJJMWEIHRVLD-UHFFFAOYSA-N

> <FORMULA>
C23H44O4

> <MOLECULAR_WEIGHT>
384.5931

> <EXACT_MASS>
384.323959896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.703745812287465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-oxohenicosyl acetate

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
6.705900789

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.76739194048016

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25320552705714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1194599416799935

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
111.35229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-oxohenicosyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036344
     RDKit          3D
Tetrahydropersin
 71 70  0  0  0  0  0  0  0  0999 V2000
   -9.6920   -0.1540    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0544   -0.6329    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710    0.4959   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2904    1.1461    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.2411    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -0.4019   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    0.5238   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    1.4152   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    0.6462    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -0.2267   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.9508   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.0398    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.8217   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.0152   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.8610   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -1.6551   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.5569   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.9105   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -2.6415   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -0.4846   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -0.2498    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509   -1.0172    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427    1.2052    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211    1.5764    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102    1.2244    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    1.6946    2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858    0.4776    2.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977   -0.1396    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5321   -0.8094    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0118    0.8965    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3957   -1.4968    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8764   -0.9868   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447    0.1567   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523    1.2811   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665    2.0590   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7718    1.5171    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951   -0.5395    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    0.8401    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -1.1183   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -1.0347    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.1761   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.0995   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    2.0092   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    2.1031    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4397    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.0931    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.0089   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.3509   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -1.5903    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -1.6554   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.5724    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.6496    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.4942   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    1.5232   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -0.6215   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    0.7050   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.2024   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -1.5812   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -2.2352   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.9201   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -3.3122   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -3.1713   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    0.1765   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.1752    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.6400   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.9962    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.8141   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    1.5886    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4056    0.8589    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672    2.1619    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279    2.4658    2.9447 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
  7  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
 18 19  2  0
 18 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  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  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     -24.227 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.447 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.894 -12.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.560 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.226 -12.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.893 -13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.559 -12.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.225 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.892 -12.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.558 -13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.224 -12.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.891 -13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.557 -12.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.223 -13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.889 -12.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.556 -13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.222 -12.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.888 -13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.221 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.446 -13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.114 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.555 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.113 -12.567   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.114 -14.877   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.555 -11.027   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.113 -11.027   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.780 -12.567   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   21                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   22                                                       
CONECT   19   22   23                                                       
CONECT   20   23   27                                                       
CONECT   21    2   24   27                                                  
CONECT   22   18   19   25                                                  
CONECT   23   19   20   26                                                  
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0036344
HETATM    1  C1  UNL     1      -9.692  -0.154   1.518  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.054  -0.633   0.251  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.371   0.496  -0.449  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.290   1.146   0.352  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.183   0.241   0.750  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.435  -0.402  -0.352  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.758   0.524  -1.304  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.741   1.415  -0.659  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.630   0.646   0.015  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.868  -0.227  -0.925  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.791  -0.951  -0.158  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.200  -0.040   0.510  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.906   0.822  -0.477  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.636   0.015  -1.499  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.678  -0.861  -0.801  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.440  -1.655  -1.813  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.453  -2.557  -1.227  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.564  -1.911  -0.530  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.506  -2.641  -0.095  1.00  0.00           O  
HETATM   20  C19 UNL     1       5.730  -0.485  -0.271  1.00  0.00           C  
HETATM   21  C20 UNL     1       7.223  -0.250   0.092  1.00  0.00           C  
HETATM   22  O2  UNL     1       7.451  -1.017   1.214  1.00  0.00           O  
HETATM   23  C21 UNL     1       7.443   1.205   0.343  1.00  0.00           C  
HETATM   24  O3  UNL     1       8.721   1.576   0.734  1.00  0.00           O  
HETATM   25  C22 UNL     1       9.410   1.224   1.856  1.00  0.00           C  
HETATM   26  C23 UNL     1      10.796   1.695   2.153  1.00  0.00           C  
HETATM   27  O4  UNL     1       8.886   0.478   2.688  1.00  0.00           O  
HETATM   28  H1  UNL     1      -8.898  -0.140   2.311  1.00  0.00           H  
HETATM   29  H2  UNL     1     -10.532  -0.809   1.827  1.00  0.00           H  
HETATM   30  H3  UNL     1     -10.012   0.896   1.368  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.396  -1.497   0.449  1.00  0.00           H  
HETATM   32  H5  UNL     1      -9.876  -0.987  -0.423  1.00  0.00           H  
HETATM   33  H6  UNL     1      -8.045   0.157  -1.446  1.00  0.00           H  
HETATM   34  H7  UNL     1      -9.152   1.281  -0.640  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.967   2.059  -0.183  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.772   1.517   1.300  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.595  -0.540   1.422  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.489   0.840   1.406  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.097  -1.118  -0.878  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.632  -1.035   0.112  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.462   1.176  -1.865  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.224  -0.100  -2.058  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.257   2.009  -1.476  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.173   2.103   0.088  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.910   1.440   0.374  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.934   0.093   0.901  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.498  -1.009  -1.397  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.428   0.351  -1.773  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.262  -1.590   0.622  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.211  -1.655  -0.814  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.325   0.572   1.300  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.915  -0.650   1.072  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.201   1.494  -1.034  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.630   1.523  -0.005  1.00  0.00           H  
HETATM   55  H28 UNL     1       0.959  -0.621  -2.115  1.00  0.00           H  
HETATM   56  H29 UNL     1       2.213   0.705  -2.162  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.242  -0.202  -0.152  1.00  0.00           H  
HETATM   58  H31 UNL     1       2.097  -1.581  -0.156  1.00  0.00           H  
HETATM   59  H32 UNL     1       2.653  -2.235  -2.389  1.00  0.00           H  
HETATM   60  H33 UNL     1       3.893  -0.920  -2.545  1.00  0.00           H  
HETATM   61  H34 UNL     1       4.829  -3.312  -1.986  1.00  0.00           H  
HETATM   62  H35 UNL     1       3.916  -3.171  -0.418  1.00  0.00           H  
HETATM   63  H36 UNL     1       5.404   0.176  -1.075  1.00  0.00           H  
HETATM   64  H37 UNL     1       5.237  -0.175   0.714  1.00  0.00           H  
HETATM   65  H38 UNL     1       7.821  -0.640  -0.742  1.00  0.00           H  
HETATM   66  H39 UNL     1       6.633  -0.996   1.771  1.00  0.00           H  
HETATM   67  H40 UNL     1       7.214   1.814  -0.586  1.00  0.00           H  
HETATM   68  H41 UNL     1       6.659   1.589   1.071  1.00  0.00           H  
HETATM   69  H42 UNL     1      11.406   0.859   2.543  1.00  0.00           H  
HETATM   70  H43 UNL     1      11.267   2.162   1.279  1.00  0.00           H  
HETATM   71  H44 UNL     1      10.728   2.466   2.945  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   19   20
CONECT   20   21   63   64
CONECT   21   22   23   65
CONECT   22   66
CONECT   23   24   67   68
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   69   70   71
END

HMDB0036344
     RDKit          3D
Tetrahydropersin
 71 70  0  0  0  0  0  0  0  0999 V2000
   -9.6920   -0.1540    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0544   -0.6329    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710    0.4959   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2904    1.1461    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.2411    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -0.4019   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    0.5238   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    1.4152   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    0.6462    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -0.2267   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.9508   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.0398    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.8217   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.0152   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.8610   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -1.6551   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.5569   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.9105   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -2.6415   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -0.4846   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -0.2498    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509   -1.0172    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427    1.2052    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211    1.5764    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102    1.2244    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    1.6946    2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858    0.4776    2.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977   -0.1396    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5321   -0.8094    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0118    0.8965    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3957   -1.4968    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8764   -0.9868   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447    0.1567   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523    1.2811   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665    2.0590   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7718    1.5171    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951   -0.5395    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    0.8401    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -1.1183   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -1.0347    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.1761   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.0995   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    2.0092   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    2.1031    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4397    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.0931    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.0089   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.3509   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -1.5903    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -1.6554   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.5724    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.6496    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.4942   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    1.5232   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -0.6215   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    0.7050   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -0.2024   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972   -1.5812   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -2.2352   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.9201   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -3.3122   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -3.1713   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    0.1765   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.1752    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.6400   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.9962    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.8141   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    1.5886    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4056    0.8589    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672    2.1619    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279    2.4658    2.9447 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
  7  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
 18 19  2  0
 18 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  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-4-oxoheneicos-1-yl acetate	HMDB

Chemical Formula

C₂₃H₄₄O₄

Average Molecular Weight

384.5931

Monoisotopic Molecular Weight

384.323959896

IUPAC Name

2-hydroxy-4-oxohenicosyl acetate

Traditional Name

2-hydroxy-4-oxohenicosyl acetate

CAS Registry Number

163955-67-7

SMILES

CCCCCCCCCCCCCCCCCC(=O)CC(O)COC(C)=O

InChI Identifier

InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h23,26H,3-20H2,1-2H3

InChI Key

ZLVJJMWEIHRVLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Beta-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036344)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036344)

Source

Endogenous

Endogenous (HMDB: HMDB0036344)

Plant

Plant (HMDB: HMDB0036344)

Animal

Animal (HMDB: HMDB0036344)

Exogenous

Food

Food (HMDB: HMDB0036344)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036344)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036344)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036344)

Lipid metabolism pathway (HMDB: HMDB0036344)

Cellular process

Cell signaling (HMDB: HMDB0036344)

Biochemical process

Lipid transport (HMDB: HMDB0036344)

Role

Biological role

Energy source (HMDB: HMDB0036344)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036344)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65.5 - 66 °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	0.00019 g/L	ALOGPS
logP	7.55	ALOGPS
logP	6.71	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	111.35 m³·mol⁻¹	ChemAxon
Polarizability	49.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.408	31661259
DarkChem	[M-H]-	199.942	31661259
DeepCCS	[M+H]+	199.647	30932474
DeepCCS	[M-H]-	197.097	30932474
DeepCCS	[M-2H]-	230.3	30932474
DeepCCS	[M+Na]+	206.879	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.1	32859911
AllCCS	[M+NH4]+	212.4	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	202.9	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetrahydropersin	CCCCCCCCCCCCCCCCCC(=O)CC(O)COC(C)=O	3706.0	Standard polar	33892256
Tetrahydropersin	CCCCCCCCCCCCCCCCCC(=O)CC(O)COC(C)=O	2705.9	Standard non polar	33892256
Tetrahydropersin	CCCCCCCCCCCCCCCCCC(=O)CC(O)COC(C)=O	2827.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetrahydropersin,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)CC(COC(C)=O)O[Si](C)(C)C	2821.2	Semi standard non polar	33892256
Tetrahydropersin,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=CC(O)COC(C)=O)O[Si](C)(C)C	2938.3	Semi standard non polar	33892256
Tetrahydropersin,1TMS,isomer #3	CCCCCCCCCCCCCCCCC=C(CC(O)COC(C)=O)O[Si](C)(C)C	2979.7	Semi standard non polar	33892256
Tetrahydropersin,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2944.9	Semi standard non polar	33892256
Tetrahydropersin,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2851.8	Standard non polar	33892256
Tetrahydropersin,2TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2939.0	Semi standard non polar	33892256
Tetrahydropersin,2TMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2892.7	Standard non polar	33892256
Tetrahydropersin,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)CC(COC(C)=O)O[Si](C)(C)C(C)(C)C	3095.4	Semi standard non polar	33892256
Tetrahydropersin,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=CC(O)COC(C)=O)O[Si](C)(C)C(C)(C)C	3187.1	Semi standard non polar	33892256
Tetrahydropersin,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCC=C(CC(O)COC(C)=O)O[Si](C)(C)C(C)(C)C	3212.1	Semi standard non polar	33892256
Tetrahydropersin,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3454.5	Semi standard non polar	33892256
Tetrahydropersin,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3138.2	Standard non polar	33892256
Tetrahydropersin,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3424.4	Semi standard non polar	33892256
Tetrahydropersin,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCC=C(CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3193.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydropersin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hfx-9633000000-1288edc0a5b11b086995	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydropersin GC-MS (1 TMS) - 70eV, Positive	splash10-002o-9421000000-d37e95c0ecf4c552eff5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydropersin 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 - Tetrahydropersin 10V, Positive-QTOF	splash10-00kr-1019000000-605a198ce5dc5a7c04a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 20V, Positive-QTOF	splash10-05r9-3398000000-f897af684215a23792b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 40V, Positive-QTOF	splash10-01ox-8591000000-f6b08ba2a35fa3c426c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 10V, Negative-QTOF	splash10-053u-9127000000-d482959b6bc7b492fd54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 20V, Negative-QTOF	splash10-0a4i-9112000000-91046e73219ec6531680	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 40V, Negative-QTOF	splash10-0a4i-9010000000-95913af1b4ecb9f68054	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 10V, Negative-QTOF	splash10-0a59-3109000000-87daf00a079badc53c3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 20V, Negative-QTOF	splash10-0a4l-9016000000-12d81901b710ffcad910	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 40V, Negative-QTOF	splash10-0a4l-9121000000-684e9bab99f09b27350a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 10V, Positive-QTOF	splash10-00kr-1019000000-fac7f0e71e5a089d9c3d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 20V, Positive-QTOF	splash10-016u-6529000000-c9481b275866c4bd8ccc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydropersin 40V, Positive-QTOF	splash10-0a4j-9200000000-3a4351ad3f687fffbf27	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

FDB015215

KNApSAcK ID

C00057950

Chemspider ID

9080371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10905112

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 Tetrahydropersin (HMDB0036344)

MOL for HMDB0036344 (Tetrahydropersin)

3D MOL for HMDB0036344 (Tetrahydropersin)

3D SDF for HMDB0036344 (Tetrahydropersin)

3D-SDF for HMDB0036344 (Tetrahydropersin)

PDB for HMDB0036344 (Tetrahydropersin)

3D PDB for HMDB0036344 (Tetrahydropersin)

SMILES for HMDB0036344 (Tetrahydropersin)

INCHI for HMDB0036344 (Tetrahydropersin)

Structure for HMDB0036344 (Tetrahydropersin)

3D Structure for HMDB0036344 (Tetrahydropersin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra