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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:11:55 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062534

Secondary Accession Numbers

HMDB62534

Metabolite Identification

Common Name

TetraHCA

Description

tetraHCA belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. tetraHCA is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652305171800572D          

 33 36  0  0  0  0            999 V2000
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9409   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27  7  1  0  0  0  0
 27 10  1  0  0  0  0
 23 11  1  0  0  0  0
 21 15  1  0  0  0  0
 33 31  1  0  0  0  0
M  END

HMDB0062534
     RDKit          3D
TetraHCA
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.8622    1.0461   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.0540   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    0.3542    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    1.0292   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.2363    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    0.7986    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -1.2235    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4992    0.4099    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.4977    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7772    0.4385    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531   -0.0261    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -1.3812    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8394   -1.3403   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -1.9206   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0920   -0.3843    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.4541    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2795    0.4031    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    2.7974    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    3.2583   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6859   -3.0478   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1055   -1.0187   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END


  Mrv1652305171800572D          

 33 36  0  0  0  0            999 V2000
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27  7  1  0  0  0  0
 27 10  1  0  0  0  0
 23 11  1  0  0  0  0
 21 15  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062534

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)C(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)

> <INCHI_KEY>
FAYYTQMQTAKHRM-UHFFFAOYSA-N

> <FORMULA>
C27H46O6

> <MOLECULAR_WEIGHT>
466.659

> <EXACT_MASS>
466.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.006340713395446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}heptanoic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.6838069980000014

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.980058513354884

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.452192637461877

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944334617011913

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
126.08129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062534
     RDKit          3D
TetraHCA
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.8622    1.0461   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.0540   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    0.3542    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    1.0292   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.2363    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    0.7986    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -1.2235    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -1.8271    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.5810   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880   -0.7086   -2.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -2.9111   -1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.4099    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.4977    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    0.3336    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.1649    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    0.8220    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.9845    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    2.3420   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    1.4562    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    0.4385    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531   -0.0261    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -1.3812    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8394   -1.3403   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -1.9206   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -1.4988   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -0.7020    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -1.5486    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.3313   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.0812   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.0424   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.2512   -1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.9867   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    2.3332   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    2.0319   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    0.2164   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.7520   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    2.1181   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    0.3788    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -0.6847   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    2.0409    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    1.1830   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    0.3256    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389    0.9545   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -1.7348    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -2.8413    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710   -1.8540    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812   -1.1824    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -3.6523   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -0.6910   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.3843    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.4541    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.7313    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    0.6635    2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    2.2233    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.4031    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    2.7974    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    3.2583   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    0.9861    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    2.2929    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790    1.0241   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    0.0223    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    0.7487    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -2.1189    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4372   -1.0062    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1776   -1.7251   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -3.0478   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -0.7855   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -2.3396   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013   -1.1257    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.5925    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -2.5694    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.2053    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -1.0187   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    0.7153   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.3987   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.8246   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    2.9244   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    2.2508   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    2.9537   -0.6862 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 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
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.017  -5.705   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.184  -6.972   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.830  -0.929   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.684  -5.705   0.000  0.00  0.00           O+0
CONECT    1    2    3   29                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   15                                             
CONECT   22   21                                                            
CONECT   23   21   24   11                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28    7   10                                             
CONECT   28   27                                                            
CONECT   29    1   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0062534
HETATM    1  C1  UNL     1       2.862   1.046  -1.946  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.723   1.054  -0.458  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.933   0.354   0.157  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.238   1.029  -0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.342   0.236   0.535  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.588   0.799   0.289  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.326  -1.224   0.239  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.507  -1.827   1.021  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.401  -1.581  -1.182  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.488  -0.709  -2.074  1.00  0.00           O  
HETATM   11  O3  UNL     1       6.375  -2.911  -1.559  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.499   0.410   0.077  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.535   0.498   1.595  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.108   0.334   1.971  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.608   1.165   0.892  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.039   0.822   0.893  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.997   1.984   0.764  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.276   2.342  -0.550  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.345   1.456   1.294  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.777   0.439   0.229  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.153  -0.026   0.503  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.497  -1.381   0.017  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.839  -1.340  -0.435  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.671  -1.921  -1.081  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.252  -1.499  -1.115  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.817  -0.702   0.104  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.965  -1.549   1.371  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.388  -0.331  -0.027  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.889  -0.081  -1.397  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.406   0.042  -1.363  1.00  0.00           C  
HETATM   31  O6  UNL     1       0.132  -1.251  -1.280  1.00  0.00           O  
HETATM   32  C26 UNL     1       0.178   0.987  -0.364  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.300   2.333  -1.046  1.00  0.00           C  
HETATM   34  H1  UNL     1       2.572   2.032  -2.366  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.201   0.216  -2.341  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.889   0.752  -2.263  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.844   2.118  -0.137  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.826   0.379   1.269  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.016  -0.685  -0.236  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.268   2.041   0.330  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.454   1.183  -1.213  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.208   0.326   1.656  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.739   0.954  -0.673  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.431  -1.735   0.703  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.270  -2.841   1.389  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.371  -1.854   0.322  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.781  -1.182   1.882  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.993  -3.652  -0.952  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.581  -0.691  -0.153  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.092  -0.384   2.016  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.920   1.454   1.962  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.203  -0.731   1.769  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.162   0.664   2.978  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.493   2.223   1.238  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.280   0.403   1.924  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.622   2.797   1.383  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.598   3.258  -0.549  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.209   0.986   2.272  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.040   2.293   1.258  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.779   1.024  -0.731  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.325   0.022   1.617  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.865   0.749   0.093  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.527  -2.119   0.873  1.00  0.00           H  
HETATM   64  H31 UNL     1      -8.437  -1.006   0.277  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.178  -1.725  -2.071  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.686  -3.048  -1.001  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.131  -0.786  -1.982  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.545  -2.340  -1.248  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.701  -1.126   2.071  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.999  -1.592   1.941  1.00  0.00           H  
HETATM   71  H38 UNL     1      -4.176  -2.569   1.051  1.00  0.00           H  
HETATM   72  H39 UNL     1      -1.788  -1.205   0.375  1.00  0.00           H  
HETATM   73  H40 UNL     1      -2.106  -1.019  -1.995  1.00  0.00           H  
HETATM   74  H41 UNL     1      -2.399   0.715  -1.959  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.115   0.399  -2.401  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.426  -1.825  -1.866  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.622   2.924  -0.757  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.212   2.251  -2.148  1.00  0.00           H  
HETATM   79  H46 UNL     1       1.130   2.954  -0.686  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   12   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   10   11
CONECT   11   48
CONECT   12   13   32   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   32   54
CONECT   16   17   28   55
CONECT   17   18   19   56
CONECT   18   57
CONECT   19   20   58   59
CONECT   20   21   26   60
CONECT   21   22   61   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28
CONECT   27   69   70   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   31   32   75
CONECT   31   76
CONECT   32   33
CONECT   33   77   78   79
END

HMDB0062534
     RDKit          3D
TetraHCA
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.8622    1.0461   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.0540   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    0.3542    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    1.0292   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.2363    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    0.7986    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -1.2235    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -1.8271    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.5810   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880   -0.7086   -2.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -2.9111   -1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.4099    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.4977    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    0.3336    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    1.1649    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    0.8220    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.9845    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    2.3420   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    1.4562    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    0.4385    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531   -0.0261    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -1.3812    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8394   -1.3403   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -1.9206   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -1.4988   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -0.7020    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -1.5486    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.3313   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.0812   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.0424   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.2512   -1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.9867   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    2.3332   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    2.0319   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    0.2164   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.7520   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    2.1181   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    0.3788    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -0.6847   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    2.0409    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    1.1830   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    0.3256    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389    0.9545   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -1.7348    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -2.8413    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710   -1.8540    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812   -1.1824    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -3.6523   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -0.6910   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.3843    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.4541    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.7313    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    0.6635    2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    2.2233    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.4031    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    2.7974    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    3.2583   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    0.9861    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    2.2929    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790    1.0241   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    0.0223    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    0.7487    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -2.1189    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4372   -1.0062    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1776   -1.7251   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -3.0478   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -0.7855   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -2.3396   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013   -1.1257    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.5925    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -2.5694    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.2053    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -1.0187   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    0.7153   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.3987   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.8246   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    2.9244   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    2.2508   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    2.9537   -0.6862 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 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
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}heptanoate	Generator

Chemical Formula

C₂₇H₄₆O₆

Average Molecular Weight

466.659

Monoisotopic Molecular Weight

466.329439201

IUPAC Name

3-hydroxy-2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}heptanoic acid

Traditional Name

3-hydroxy-2-methyl-6-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}heptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)C(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)

InChI Key

FAYYTQMQTAKHRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Tetrahydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
Steroid acid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Hydroxy acid
Fatty acyl
Fatty acid
Cyclic alcohol
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.035 g/l	ALOGPS
LogP	2.73	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.18	ALOGPS
logP	2.68	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.08 m³·mol⁻¹	ChemAxon
Polarizability	54.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	238.857	30932474
DeepCCS	[M+Na]+	214.072	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	214.6	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	210.8	32859911
AllCCS	[M+Na-2H]-	213.1	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TetraHCA	CC(CCC(O)C(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3480.2	Standard polar	33892256
TetraHCA	CC(CCC(O)C(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	2906.5	Standard non polar	33892256
TetraHCA	CC(CCC(O)C(C)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4020.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
TetraHCA,1TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4027.4	Semi standard non polar	33892256
TetraHCA,1TMS,isomer #2	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3974.1	Semi standard non polar	33892256
TetraHCA,1TMS,isomer #3	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	4028.8	Semi standard non polar	33892256
TetraHCA,1TMS,isomer #4	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4028.9	Semi standard non polar	33892256
TetraHCA,1TMS,isomer #5	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4007.9	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4034.6	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #10	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4024.5	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	4054.1	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4103.9	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #4	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4038.8	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #5	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	3982.7	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #6	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4018.5	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #7	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3962.1	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #8	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4053.9	Semi standard non polar	33892256
TetraHCA,2TMS,isomer #9	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3993.6	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	3860.3	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #10	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3858.8	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3927.4	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3845.5	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #4	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3941.2	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #5	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3874.1	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #6	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3918.4	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #7	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3864.6	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #8	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3801.3	Semi standard non polar	33892256
TetraHCA,3TMS,isomer #9	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3816.4	Semi standard non polar	33892256
TetraHCA,4TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3775.3	Semi standard non polar	33892256
TetraHCA,4TMS,isomer #2	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3717.5	Semi standard non polar	33892256
TetraHCA,4TMS,isomer #3	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3731.8	Semi standard non polar	33892256
TetraHCA,4TMS,isomer #4	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3735.8	Semi standard non polar	33892256
TetraHCA,4TMS,isomer #5	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3686.8	Semi standard non polar	33892256
TetraHCA,5TMS,isomer #1	CC(CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3634.7	Semi standard non polar	33892256
TetraHCA,1TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4251.8	Semi standard non polar	33892256
TetraHCA,1TBDMS,isomer #2	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4225.1	Semi standard non polar	33892256
TetraHCA,1TBDMS,isomer #3	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	4244.1	Semi standard non polar	33892256
TetraHCA,1TBDMS,isomer #4	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4243.4	Semi standard non polar	33892256
TetraHCA,1TBDMS,isomer #5	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4213.2	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4494.8	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #10	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4440.6	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	4450.7	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #3	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4519.4	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #4	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4445.3	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #5	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	4405.3	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #6	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4474.3	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #7	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4397.9	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #8	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4466.1	Semi standard non polar	33892256
TetraHCA,2TBDMS,isomer #9	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4400.3	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #1	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O)C12C	4525.6	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #10	CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4504.2	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #2	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4638.3	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #3	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4547.0	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #4	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4597.3	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #5	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4523.7	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #6	CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4584.3	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #7	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	4527.5	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #8	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4454.1	Semi standard non polar	33892256
TetraHCA,3TBDMS,isomer #9	CC(CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4504.6	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 - TetraHCA 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 - TetraHCA 10V, Positive-QTOF	splash10-001j-0000900000-dd7212d705cbefdcaed3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 20V, Positive-QTOF	splash10-001i-0002900000-2c0e02f2b2396c0f4963	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 40V, Positive-QTOF	splash10-0kur-1205900000-eb73c72103db0c9cc25f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 10V, Negative-QTOF	splash10-014j-0000900000-bf630a24f35ca4c8794d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 20V, Negative-QTOF	splash10-0uk9-2000900000-0a2787ed730f8d835912	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 40V, Negative-QTOF	splash10-0ab9-9006800000-efac470806bda50b66c0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 10V, Negative-QTOF	splash10-014i-0000900000-309a3b78d947e0e10a3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 20V, Negative-QTOF	splash10-0uxr-0000900000-1b7b38137b2bf7602d40	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 40V, Negative-QTOF	splash10-0udi-0204900000-89eb0c57c7b34c1970bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 10V, Positive-QTOF	splash10-00ls-0000900000-018ed7d3de94b2f55384	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 20V, Positive-QTOF	splash10-0uel-1123900000-f03738fe0ed0a5e30c1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TetraHCA 40V, Positive-QTOF	splash10-056d-9420000000-52db937f7aba0a2b8308	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13991770

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for TetraHCA (HMDB0062534)

MOL for HMDB0062534 (TetraHCA)

3D MOL for HMDB0062534 (TetraHCA)

3D SDF for HMDB0062534 (TetraHCA)

3D-SDF for HMDB0062534 (TetraHCA)

PDB for HMDB0062534 (TetraHCA)

3D PDB for HMDB0062534 (TetraHCA)

SMILES for HMDB0062534 (TetraHCA)

INCHI for HMDB0062534 (TetraHCA)

Structure for HMDB0062534 (TetraHCA)

3D Structure for HMDB0062534 (TetraHCA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra