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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:50 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029345

Secondary Accession Numbers

HMDB29345

Metabolite Identification

Common Name

Murrayenol

Description

Murrayenol, also known as sclerogum or sclerosan, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Murrayenol.

Structure

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


  Mrv0541 02241210192D          

 34 39  0  0  0  0            999 V2000
    1.0442    2.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0029345
     RDKit          3D
Murrayenol
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.6185    2.5870    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2555    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    0.2611   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    1.4241   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    0.8306    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -0.5557   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8393   -0.6492   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.3817   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    1.0719   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.7198   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.6418    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    0.7381    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3254    1.2138    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 32  1  0
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 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
M  END


  Mrv0541 02241210192D          

 34 39  0  0  0  0            999 V2000
    1.0442    2.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9284    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029345

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3

> <INCHI_KEY>
IXMBCIFWOAKVNY-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.25069762207613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,9-dien-14-yl}oxolan-2-ol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.815081314666667

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.76065500597305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16518764981885

> <JCHEM_PKA_STRONGEST_BASIC>
-1.153263670438759

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
135.3996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,9-dien-14-yl}oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029345
     RDKit          3D
Murrayenol
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.6185    2.5870    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2555    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    0.2611   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    1.4241   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    0.8306    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -0.5557   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -0.4165   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.3346   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.6492   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.3817   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    1.0719   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.7198   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.6418    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    0.7381    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    1.7705   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.7737    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    0.4191   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    0.3151   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254    1.2138    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    0.7929   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -1.1183   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9932   -1.3594   -1.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.0847   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -1.8922   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.6819    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.9109    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.3223    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.4987    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -1.3087    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.6983   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -1.4422   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.3854    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -2.6343    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -1.1453    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6049    2.9093    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.5620    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    3.4021    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    0.6941   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   -0.6574   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871   -0.0395    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    1.5028    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284   -1.1937   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.5196   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.3146   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.6755    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.6412   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.1677   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.0727   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.7109   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    2.1750   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    1.1797    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    2.3926    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    2.2813    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.5717   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    1.9350    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    2.5577   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.2504   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0428    0.6042    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069    1.9225   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899    1.8814    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588    0.1304   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    0.9217   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    1.8286   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983   -1.3756    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5645   -2.1277   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732   -2.9649   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.5903   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -0.8275    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -0.2027    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -1.9428    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    0.2192    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -2.4675    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.6885    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -0.7385    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -2.3294    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -2.4863   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -0.8877   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.5538   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.3183    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -3.3327    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  1  0
  5  2  1  0
 34  6  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  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  O   UNK     0       1.949   5.378   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.099   4.354   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.584   2.894   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.686   1.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.600   0.402   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.132  -1.066   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.044  -2.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.148  -3.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.682  -3.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.849  -4.621   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.055   2.427   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.055   0.887   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.312  -0.011   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.298  -5.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.977  -6.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.348  -5.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.348  -3.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.977  -3.094   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.977  -1.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.348  -0.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.682  -1.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.821  -0.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.949   5.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.409   5.840   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.186   7.388   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.298  -2.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.298  -3.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.646  -3.094   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.993  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.993  -5.439   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.312  -6.202   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.618  -7.388   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.646  -6.174   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.640  -7.388   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17   21                                             
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   27   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    9   16   18                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    6    9   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1    2   23   25                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   14   18   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   14   30   32   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0029345
HETATM    1  C1  UNL     1       7.618   2.587   0.674  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.226   1.256   0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.338   0.261  -0.004  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.393   1.424  -1.076  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.875   0.831   0.187  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.372  -0.556  -0.103  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.226  -0.416  -1.099  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.046  -0.335  -0.102  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.839  -0.649  -0.854  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.675   0.382  -1.969  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.323   1.072  -1.700  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.023   0.720  -0.258  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.755   1.642   0.682  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.398   0.738   0.110  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.118   1.770  -0.269  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.580   1.774   0.120  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.060   0.419  -0.288  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.538   0.315  -0.459  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.325   1.214   0.467  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.883   0.793  -1.883  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.994  -1.118  -0.395  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.993  -1.359  -1.369  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.886  -2.085  -0.717  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.648  -1.892  -0.273  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.435  -0.682   0.548  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.207  -0.911   1.838  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.046  -0.322   0.908  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.196  -1.499   1.244  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.288  -1.309   1.045  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.515  -0.698  -0.257  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.367  -1.442  -1.270  1.00  0.00           C  
HETATM   32  C30 UNL     1       3.523  -1.385   0.866  1.00  0.00           C  
HETATM   33  O3  UNL     1       3.391  -2.634   0.271  1.00  0.00           O  
HETATM   34  O4  UNL     1       4.886  -1.145   1.022  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.605   2.909   0.282  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.616   2.562   1.790  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.897   3.402   0.386  1.00  0.00           H  
HETATM   38  H4  UNL     1       9.278   0.694  -0.416  1.00  0.00           H  
HETATM   39  H5  UNL     1       8.096  -0.657  -0.555  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.587  -0.039   1.055  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.086   1.503   0.602  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.128  -1.194  -0.599  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.342   0.520  -1.658  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.125  -1.315  -1.741  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.162   0.675   0.316  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.020  -1.641  -1.380  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.431   1.168  -1.937  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.695  -0.073  -2.967  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.446   0.711  -2.409  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.426   2.175  -1.739  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.197   1.180   1.557  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.017   2.393   1.106  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.426   2.281   0.071  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.664   2.572  -0.834  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.596   1.935   1.217  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.081   2.558  -0.446  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.621   0.250  -1.323  1.00  0.00           H  
HETATM   58  H24 UNL     1      -7.043   0.604   1.075  1.00  0.00           H  
HETATM   59  H25 UNL     1      -7.007   1.923  -0.091  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.690   1.881   1.078  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.459   0.130  -2.644  1.00  0.00           H  
HETATM   62  H28 UNL     1      -6.987   0.922  -1.967  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.454   1.829  -1.947  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.498  -1.376   0.566  1.00  0.00           H  
HETATM   65  H31 UNL     1      -7.565  -2.128  -1.093  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.073  -2.965  -1.322  1.00  0.00           H  
HETATM   67  H33 UNL     1      -2.898  -2.590  -0.525  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.518  -0.827   2.732  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.005  -0.203   2.026  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.605  -1.943   1.913  1.00  0.00           H  
HETATM   71  H37 UNL     1      -2.166   0.219   1.937  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.516  -2.468   0.811  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.306  -1.688   2.363  1.00  0.00           H  
HETATM   74  H40 UNL     1       0.646  -0.738   1.926  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.731  -2.329   1.160  1.00  0.00           H  
HETATM   76  H42 UNL     1      -0.536  -2.486  -0.939  1.00  0.00           H  
HETATM   77  H43 UNL     1      -1.282  -0.888  -1.487  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.153  -1.554  -2.259  1.00  0.00           H  
HETATM   79  H45 UNL     1       3.070  -1.318   1.861  1.00  0.00           H  
HETATM   80  H46 UNL     1       3.646  -3.333   0.925  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    5
CONECT    3   38   39   40
CONECT    4    5
CONECT    5    6   41
CONECT    6    7   34   42
CONECT    7    8   43   44
CONECT    8    9   32   45
CONECT    9   10   30   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   30
CONECT   13   51   52   53
CONECT   14   15   15   27
CONECT   15   16   54
CONECT   16   17   55   56
CONECT   17   18   25   57
CONECT   18   19   20   21
CONECT   19   58   59   60
CONECT   20   61   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   24   66
CONECT   24   25   67
CONECT   25   26   27
CONECT   26   68   69   70
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   76   77   78
CONECT   32   33   34   79
CONECT   33   80
END

HMDB0029345
     RDKit          3D
Murrayenol
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.6185    2.5870    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2555    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    0.2611   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    1.4241   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    0.8306    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -0.5557   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -0.4165   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.3346   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.6492   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.3817   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    1.0719   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.7198   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.6418    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    0.7381    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    1.7705   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.7737    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    0.4191   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    0.3151   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254    1.2138    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    0.7929   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -1.1183   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9932   -1.3594   -1.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.0847   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -1.8922   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.6819    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -0.9109    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.3223    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.4987    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -1.3087    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.6983   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -1.4422   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.3854    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -2.6343    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -1.1453    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6049    2.9093    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.5620    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967    3.4021    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    0.6941   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   -0.6574   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871   -0.0395    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    1.5028    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284   -1.1937   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.5196   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.3146   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.6755    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.6412   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.1677   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.0727   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.7109   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    2.1750   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    1.1797    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    2.3926    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    2.2813    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.5717   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    1.9350    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    2.5577   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.2504   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0428    0.6042    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069    1.9225   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899    1.8814    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588    0.1304   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    0.9217   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    1.8286   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983   -1.3756    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5645   -2.1277   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732   -2.9649   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.5903   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -0.8275    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -0.2027    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -1.9428    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    0.2192    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -2.4675    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.6885    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -0.7385    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -2.3294    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -2.4863   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -0.8877   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.5538   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.3183    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -3.3327    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  1  0
  5  2  1  0
 34  6  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sclerogum	HMDB
Sclerosan	HMDB

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

5-(3,3-dimethyloxiran-2-yl)-3-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,9-dien-14-yl}oxolan-2-ol

Traditional Name

5-(3,3-dimethyloxiran-2-yl)-3-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,9-dien-14-yl}oxolan-2-ol

CAS Registry Number

Not Available

SMILES

CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3

InChI Key

IXMBCIFWOAKVNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
3-hydroxy-delta-1-steroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-1-steroid
Steroid
Delta-7-steroid
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029345)
Cell membrane (HMDB: HMDB0029345)

Cellular substructure

Extracellular (HMDB: HMDB0029345)
Membrane (HMDB: HMDB0029345)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029345)

Source

Endogenous

Endogenous (HMDB: HMDB0029345)

Plant

Plant (HMDB: HMDB0029345)

Animal

Animal (HMDB: HMDB0029345)

Exogenous

Food

Food (HMDB: HMDB0029345)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029345)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029345)

Cellular process

Cell signaling (HMDB: HMDB0029345)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029345)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029345)

Nutrient

Nutrient (HMDB: HMDB0029345)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029345)

Emulsifier (HMDB: HMDB0029345)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	234 - 236 °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	0.002 g/L	ALOGPS
logP	5.17	ALOGPS
logP	4.82	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.4 m³·mol⁻¹	ChemAxon
Polarizability	55.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.433	31661259
DarkChem	[M-H]-	205.577	31661259
DeepCCS	[M-2H]-	246.426	30932474
DeepCCS	[M+Na]+	221.643	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.5	32859911
AllCCS	[M+Na]+	220.9	32859911
AllCCS	[M-H]-	216.7	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Murrayenol	CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C	3294.5	Standard polar	33892256
Murrayenol	CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C	3327.4	Standard non polar	33892256
Murrayenol	CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C	3823.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Murrayenol,1TMS,isomer #1	CC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O)C=CC5(C)C4CCC23C)C(O[Si](C)(C)C)O1	3701.5	Semi standard non polar	33892256
Murrayenol,1TMS,isomer #2	CC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O[Si](C)(C)C)C=CC5(C)C4CCC23C)C(O)O1	3695.4	Semi standard non polar	33892256
Murrayenol,2TMS,isomer #1	CC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O[Si](C)(C)C)C=CC5(C)C4CCC23C)C(O[Si](C)(C)C)O1	3697.7	Semi standard non polar	33892256
Murrayenol,1TBDMS,isomer #1	CC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O)C=CC5(C)C4CCC23C)C(O[Si](C)(C)C(C)(C)C)O1	3935.0	Semi standard non polar	33892256
Murrayenol,1TBDMS,isomer #2	CC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O[Si](C)(C)C(C)(C)C)C=CC5(C)C4CCC23C)C(O)O1	3925.9	Semi standard non polar	33892256
Murrayenol,2TBDMS,isomer #1	CC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O[Si](C)(C)C(C)(C)C)C=CC5(C)C4CCC23C)C(O[Si](C)(C)C(C)(C)C)O1	4142.3	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 - Murrayenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-1004900000-b7165c88113deed76bd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayenol GC-MS (2 TMS) - 70eV, Positive	splash10-0f72-2001192000-3ea704fcfe5b59aeddd9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayenol 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 - Murrayenol 10V, Positive-QTOF	splash10-0fk9-0001900000-c0699b259526dcc50107	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 20V, Positive-QTOF	splash10-0fdk-1019600000-e3505a8e4f1a5033904a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 40V, Positive-QTOF	splash10-0079-9025100000-cf2e4a359b1f9918d2f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 10V, Negative-QTOF	splash10-014i-0000900000-b30e36b687d3d8582d47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 20V, Negative-QTOF	splash10-0l6r-2100900000-7ce47e0df58854ef7689	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 40V, Negative-QTOF	splash10-0bvl-5009100000-bd726b04c2e3bae25767	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 10V, Negative-QTOF	splash10-014i-0000900000-48fddc3c2bf4fc7da24b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 20V, Negative-QTOF	splash10-014i-2004900000-2618d2846dda5f155a67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 40V, Negative-QTOF	splash10-0ar1-9007800000-52dc9b84969ce59289bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 10V, Positive-QTOF	splash10-0fk9-0000900000-b9abd7b5a1598b732c8a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 20V, Positive-QTOF	splash10-0fka-0236900000-6878ec83df37138c3b94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayenol 40V, Positive-QTOF	splash10-000i-2694000000-174927e4a9872c4b2ff5	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

FDB000406

KNApSAcK ID

Not Available

Chemspider ID

74886371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Schizophyllan

METLIN ID

Not Available

PubChem Compound

131750928

PDB ID

Not Available

ChEBI ID

169189

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 Murrayenol (HMDB0029345)

MOL for HMDB0029345 (Murrayenol)

3D MOL for HMDB0029345 (Murrayenol)

3D SDF for HMDB0029345 (Murrayenol)

3D-SDF for HMDB0029345 (Murrayenol)

PDB for HMDB0029345 (Murrayenol)

3D PDB for HMDB0029345 (Murrayenol)

SMILES for HMDB0029345 (Murrayenol)

INCHI for HMDB0029345 (Murrayenol)

Structure for HMDB0029345 (Murrayenol)

3D Structure for HMDB0029345 (Murrayenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra