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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:44:29 UTC

Update Date

2021-09-23 22:44:30 UTC

HMDB ID

HMDB0303029

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Furost-5-ene-3beta,22,26-triol

Description

Furost-5-ene-3beta,22,26-triol belongs to the class of organic compounds known as furostanes and derivatives. Furostanes and derivatives are compounds containing or derived from the steroid parent furostane, which is a 16b,22-epoxycholestane derivative, the extra ring being labeled as\nring E. Furost-5-ene-3beta,22,26-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241212352D          

 30 34  0  0  0  0            999 V2000
   -0.9880   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -1.7962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9880   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -0.9712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4409   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.2663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8698   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0132    1.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0132    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    2.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    1.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711    1.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    1.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 14  1  0  0  0  0
 17 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  6  0  0  0
M  END

HMDB0303029
     RDKit          3D
Furost-5-ene-3beta,22,26-triol
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.3736   -2.4911    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.5067   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5484   -0.3826   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -0.6711    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -0.8507    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -1.1699   -0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4931   -2.5395   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.7918   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.1382    0.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8663   -0.0683    1.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.2464    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.7024    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   -0.2407    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    1.1458    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    1.4999    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.9926    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4823    0.8514   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3255   -3.3032   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 23  1  0
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 24  2  1  0
 21  3  1  0
 21  6  1  0
 18  7  1  0
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 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END


  Mrv0541 02241212352D          

 30 34  0  0  0  0            999 V2000
   -0.9880   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4409   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.2663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8698   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4170   -2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8698    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0132    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5856    1.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 17 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0303029

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]1(O)CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3/t16-,18-,19?,20?,21?,22?,23?,24-,25-,26+/m0/s1

> <INCHI_KEY>
DJVDLKHAJBHWLE-MWIJGBPOSA-N

> <FORMULA>
C26H42O4

> <MOLECULAR_WEIGHT>
418.6093

> <EXACT_MASS>
418.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.23278594802852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.4006290553333334

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.843826372622342

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842887527115487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2985489403863641

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
119.30439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303029
     RDKit          3D
Furost-5-ene-3beta,22,26-triol
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.3736   -2.4911    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.5067   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5179   -1.2072   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.2373   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    0.7536   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.1730   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.5307   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.8528   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    2.2228    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    1.5400    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    2.0916    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.2848    1.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8126    1.5906    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -0.1795    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290   -0.5928    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    0.3176   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3586    0.7628   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -0.3826   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -0.6711    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -0.8507    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -1.1699   -0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4931   -2.5395   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.7918   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.1382    0.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8663   -0.0683    1.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.2464    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.7024    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   -0.2407    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    1.1458    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    1.4999    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.9926    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -3.2938    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -3.0452    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.8515   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -1.7815   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.2373   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.7912   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.8041   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.7638   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.7319   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    1.9148   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    2.6592   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    3.1503    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    2.1086    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069    3.1466    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.4740    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    0.7460    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -0.3303    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702   -0.7621    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -1.6388    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -0.7118   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -0.0033   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    1.7697   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823    0.8514   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -1.2850   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -1.5522    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.1558    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -1.7532    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.0263    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -2.5029   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -2.9193   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -3.3032   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.6871    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.2784   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.2592    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -1.6926    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -0.7993    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -0.2538   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -0.9119    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417    1.8668    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    1.2491    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488    2.3380   -0.0568 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  4 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24  2  1  0
 21  3  1  0
 21  6  1  0
 18  7  1  0
 16 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.844  -1.043   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.178  -1.813   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.178  -3.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.844  -4.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.511  -3.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.511  -1.813   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.823  -1.043   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.823  -4.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.157  -3.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.157  -1.813   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.157   1.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.823   0.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.824   1.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.490   0.497   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.490  -1.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.158  -1.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.158   0.497   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.512  -4.123   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.511  -0.273   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.490   2.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.824   2.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.491   2.807   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.491   1.267   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.015   4.272   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.825   3.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.159   2.807   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.493   3.577   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.826   2.807   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.160   3.577   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.735   3.896   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   21   14   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16   23                                                  
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   13   22   30                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   17   22                                                       
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   21                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0303029
HETATM    1  C1  UNL     1       2.374  -2.491   1.043  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.582  -1.507  -0.031  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.518  -1.207  -0.976  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.880   0.237  -1.366  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.680   0.754  -2.067  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.440  -0.173  -1.714  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.664   0.531  -1.275  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.461   1.853  -0.613  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.527   2.223   0.336  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.647   1.540   0.536  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.593   2.092   1.545  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.841   1.285   1.669  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.813   1.591   0.740  1.00  0.00           O  
HETATM   14  C13 UNL     1      -5.447  -0.179   1.648  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.929  -0.593   0.309  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.861   0.318  -0.243  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.359   0.763  -1.626  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.548  -0.383  -0.445  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.825  -0.671   0.819  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.347  -0.851   0.689  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.112  -1.170  -0.685  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.493  -2.539  -1.043  1.00  0.00           C  
HETATM   23  O2  UNL     1       2.147   0.792  -0.140  1.00  0.00           O  
HETATM   24  C22 UNL     1       2.969  -0.138   0.492  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.866  -0.068   1.878  1.00  0.00           O  
HETATM   26  C23 UNL     1       4.400   0.246   0.165  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.417  -0.702   0.749  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.792  -0.241   0.368  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.131   1.146   0.863  1.00  0.00           C  
HETATM   30  O4  UNL     1       8.442   1.500   0.469  1.00  0.00           O  
HETATM   31  H1  UNL     1       2.165  -1.993   2.038  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.654  -3.294   0.821  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.340  -3.045   1.265  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.479  -1.851  -0.634  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.669  -1.781  -1.942  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.744   0.237  -2.057  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.872   0.791  -3.181  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.522   1.804  -1.779  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.662  -0.764  -2.652  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.278   0.732  -2.206  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.498   1.915  -0.024  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.462   2.659  -1.405  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.337   3.150   0.908  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.077   2.109   2.517  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.807   3.147   1.246  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.284   1.474   2.679  1.00  0.00           H  
HETATM   47  H17 UNL     1      -7.203   0.746   0.363  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.736  -0.330   2.477  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.370  -0.762   1.847  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.520  -1.639   0.431  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.801  -0.712  -0.367  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.172  -0.003  -2.392  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.004   1.770  -1.883  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.482   0.851  -1.551  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.773  -1.285  -1.052  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.342  -1.552   1.290  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.994   0.156   1.548  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.107  -1.753   1.328  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.221  -0.026   1.171  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.972  -2.503  -2.061  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.155  -2.919  -0.265  1.00  0.00           H  
HETATM   62  H32 UNL     1       0.325  -3.303  -1.171  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.313   0.687   2.183  1.00  0.00           H  
HETATM   64  H34 UNL     1       4.580   0.278  -0.929  1.00  0.00           H  
HETATM   65  H35 UNL     1       4.537   1.259   0.607  1.00  0.00           H  
HETATM   66  H36 UNL     1       5.270  -1.693   0.268  1.00  0.00           H  
HETATM   67  H37 UNL     1       5.299  -0.799   1.854  1.00  0.00           H  
HETATM   68  H38 UNL     1       6.962  -0.254  -0.726  1.00  0.00           H  
HETATM   69  H39 UNL     1       7.591  -0.912   0.786  1.00  0.00           H  
HETATM   70  H40 UNL     1       6.442   1.867   0.362  1.00  0.00           H  
HETATM   71  H41 UNL     1       7.089   1.249   1.953  1.00  0.00           H  
HETATM   72  H42 UNL     1       8.449   2.338  -0.057  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   24   34
CONECT    3    4   21   35
CONECT    4    5   23   36
CONECT    5    6   37   38
CONECT    6    7   21   39
CONECT    7    8   18   40
CONECT    8    9   41   42
CONECT    9   10   10   43
CONECT   10   11   16
CONECT   11   12   44   45
CONECT   12   13   14   46
CONECT   13   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   18
CONECT   17   52   53   54
CONECT   18   19   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22
CONECT   22   60   61   62
CONECT   23   24
CONECT   24   25   26
CONECT   25   63
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29   68   69
CONECT   29   30   70   71
CONECT   30   72
END

HMDB0303029
     RDKit          3D
Furost-5-ene-3beta,22,26-triol
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.3736   -2.4911    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.5067   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5179   -1.2072   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.2373   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    0.7536   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.1730   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.5307   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.8528   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    2.2228    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    1.5400    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    2.0916    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.2848    1.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8126    1.5906    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -0.1795    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290   -0.5928    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    0.3176   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3586    0.7628   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -0.3826   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -0.6711    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -0.8507    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -1.1699   -0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4931   -2.5395   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.7918   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.1382    0.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8663   -0.0683    1.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.2464    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.7024    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   -0.2407    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    1.1458    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    1.4999    0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.9926    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -3.2938    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -3.0452    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.8515   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -1.7815   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.2373   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.7912   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.8041   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.7638   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.7319   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    1.9148   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    2.6592   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    3.1503    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768    2.1086    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069    3.1466    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.4740    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    0.7460    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -0.3303    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702   -0.7621    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -1.6388    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -0.7118   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -0.0033   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    1.7697   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823    0.8514   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -1.2850   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -1.5522    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.1558    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -1.7532    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.0263    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -2.5029   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553   -2.9193   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -3.3032   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.6871    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.2784   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.2592    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -1.6926    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -0.7993    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -0.2538   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -0.9119    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417    1.8668    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    1.2491    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488    2.3380   -0.0568 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  4 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24  2  1  0
 21  3  1  0
 21  6  1  0
 18  7  1  0
 16 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Furost-5-ene-3b,22,26-triol	Generator
Furost-5-ene-3β,22,26-triol	Generator

Chemical Formula

C₂₆H₄₂O₄

Average Molecular Weight

418.6093

Monoisotopic Molecular Weight

418.308309832

IUPAC Name

(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol

Traditional Name

(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol

CAS Registry Number

Not Available

SMILES

C[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]1(O)CCCCO

InChI Identifier

InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3/t16-,18-,19?,20?,21?,22?,23?,24-,25-,26+/m0/s1

InChI Key

DJVDLKHAJBHWLE-MWIJGBPOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furostanes and derivatives. Furostanes and derivatives are compounds containing or derived from the steroid parent furostane, which is a 16b,22-epoxycholestane derivative, the extra ring being labeled as\nring E.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Furostanes and derivatives

Direct Parent

Furostanes and derivatives

Alternative Parents

Substituents

Furostane-skeleton
22-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.71	ALOGPS
logP	3.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.3 m³·mol⁻¹	ChemAxon
Polarizability	50.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	208.887	32859911
AllCCS	[M+H-H2O]+	206.834	32859911
AllCCS	[M+Na]+	211.308	32859911
AllCCS	[M+NH4]+	210.77	32859911
AllCCS	[M-H]-	205.649	32859911
AllCCS	[M+Na-2H]-	207.292	32859911
AllCCS	[M+HCOO]-	209.257	32859911
DeepCCS	[M-2H]-	244.631	30932474
DeepCCS	[M+Na]+	220.175	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 10V, Positive-QTOF	splash10-0uxr-0024900000-58261066f2cfa5ac7f9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 20V, Positive-QTOF	splash10-0udi-7197400000-be66cc356d474f1131de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 40V, Positive-QTOF	splash10-052f-7069000000-4d231fb6a8147a79adc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 10V, Negative-QTOF	splash10-014j-0046900000-fdd3143b67bc9e1133aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 20V, Negative-QTOF	splash10-00kb-0059300000-ff5e820dede036e4f68d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 40V, Negative-QTOF	splash10-0002-2093000000-0a6d760aa359d40c2212	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 10V, Positive-QTOF	splash10-0gb9-0012900000-a0fb0a90a84a29e5bc57	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 20V, Positive-QTOF	splash10-0ue9-1169500000-26b7e987738411141fed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 40V, Positive-QTOF	splash10-0a4j-4920000000-0a3ff0c59860af380525	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 10V, Negative-QTOF	splash10-014i-0000900000-108cfc34edf8bd486202	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 20V, Negative-QTOF	splash10-00kb-0009400000-9a50b696d051d391cbbd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furost-5-ene-3beta,22,26-triol 40V, Negative-QTOF	splash10-015a-0009200000-957d9594cad8deb41a17	2021-10-21	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

FDB007358

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

Not Available

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

Not Available

Showing metabocard for Furost-5-ene-3beta,22,26-triol (HMDB0303029)

MOL for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

3D MOL for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

3D SDF for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

3D-SDF for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

PDB for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

3D PDB for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

SMILES for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

INCHI for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

Structure for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

3D Structure for HMDB0303029 (Furost-5-ene-3beta,22,26-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra