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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:07:54 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035183

Secondary Accession Numbers

HMDB35183

Metabolite Identification

Common Name

Murisolin

Description

Murisolin, also known as howiicin b, belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Murisolin.

Structure

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


  Mrv0541 05061312402D          

 41 42  0  0  0  0            999 V2000
  -13.0341   16.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    9.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6986   15.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8781   15.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5425   14.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7220   14.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3865   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5660   13.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2305   13.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4100   12.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0744   12.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2197   10.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   10.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130   11.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0267   10.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   10.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
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 28  2  1  0  0  0  0
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 40 28  1  0  0  0  0
 40 35  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
M  END

HMDB0035183
     RDKit          3D
Murisolin
105106  0  0  0  0  0  0  0  0999 V2000
  -13.3871    0.9411    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2434   -1.7457   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633   -1.8393   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0540   -1.3806   -3.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1144   -0.8324   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37105  1  0
M  END


  Mrv0541 05061312402D          

 41 42  0  0  0  0            999 V2000
  -13.0341   16.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    9.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6986   15.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8781   15.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5425   14.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7220   14.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3865   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5660   13.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2305   13.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4100   12.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0744   12.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2539   12.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9184   11.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1748    9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    9.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    9.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    9.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979   11.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7623   10.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   10.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   10.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130   11.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    8.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   10.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   10.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   10.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 28  2  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 25  1  0  0  0  0
 34 32  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 35  2  0  0  0  0
 40 28  1  0  0  0  0
 40 35  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035183

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3

> <INCHI_KEY>
PYNFAPLXMQHUNR-UHFFFAOYSA-N

> <FORMULA>
C35H64O6

> <MOLECULAR_WEIGHT>
580.8791

> <EXACT_MASS>
580.47028978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
74.30872180916298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.74

> <JCHEM_LOGP>
9.092973164999997

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.380088504241677

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.851679553610126

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
167.6737

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035183
     RDKit          3D
Murisolin
105106  0  0  0  0  0  0  0  0999 V2000
  -13.3871    0.9411    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0285    1.8417   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6054    1.9041   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9167    0.6956   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8474   -0.4875   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2434   -1.7457   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633   -1.8393   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5211   -1.1533   -2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0540   -1.3806   -3.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1144   -0.8324   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591    0.6294   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    1.3965   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    1.3495   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    1.7438   -2.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.1486   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    0.1747    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.3223    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6042   -1.0769    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -2.0536    2.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    0.0939    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.1780    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.0394    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -1.2722    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    0.0116    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -0.1623    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -1.0811    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836   -1.2330    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086    0.0688    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4492   -0.0660    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449   -1.0631    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8030   -2.3652    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0896   -1.6970   -3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066   -0.1269   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -0.8455   -3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -2.4483   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 14 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 35101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 37105  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -24.330  30.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.551  18.193   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.704  29.094   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.172  28.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.546  27.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.014  27.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.388  25.959   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.857  25.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.230  24.391   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.247  17.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.087  17.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.580  17.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.699  24.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.421  17.066   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.914  17.066   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.072  22.823   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.754  17.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.248  17.836   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.541  22.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.088  17.066   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.582  17.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.914  21.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.422  17.836   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.526  18.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.496  17.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.989  17.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.249  17.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.020  18.354   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.583  17.836   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.915  17.836   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.383  21.094   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.755  17.066   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.756  19.688   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.089  17.836   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.743  19.367   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.915  19.376   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.478  22.340   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.755  15.526   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.599  20.398   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.250  19.688   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.250  19.367   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   15                                                       
CONECT   13    9   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   30                                                       
CONECT   22   19   31                                                       
CONECT   23   20   32                                                       
CONECT   24   25   33                                                       
CONECT   25   24   34                                                       
CONECT   26   28   29                                                       
CONECT   27   29   30                                                       
CONECT   28    2   26   40                                                  
CONECT   29   26   27   35                                                  
CONECT   30   21   27   36                                                  
CONECT   31   22   33   37                                                  
CONECT   32   23   34   38                                                  
CONECT   33   24   31   41                                                  
CONECT   34   25   32   41                                                  
CONECT   35   29   39   40                                                  
CONECT   36   30                                                            
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   35                                                            
CONECT   40   28   35                                                       
CONECT   41   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0035183
HETATM    1  C1  UNL     1     -13.387   0.941   0.751  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.028   1.842  -0.380  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.605   1.904  -0.741  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.917   0.696  -1.275  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.847  -0.488  -0.425  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.243  -1.746  -0.906  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.863  -1.839  -1.400  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.521  -1.153  -2.667  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.054  -1.381  -3.047  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.114  -0.832  -1.974  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.359   0.629  -1.867  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.591   1.397  -0.858  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.102   1.349  -0.937  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.594   1.744  -2.142  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.555   0.149  -0.280  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.097   0.175   1.177  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.905  -0.322   1.960  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.004  -0.784   0.857  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.604  -1.077   1.223  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.572  -2.054   2.202  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.269   0.094   1.431  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.690  -0.178   1.797  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.402  -1.039   0.780  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.853  -1.272   1.122  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.639   0.012   1.136  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.096  -0.162   1.463  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.799  -1.081   0.520  1.00  0.00           C  
HETATM   28  C26 UNL     1       8.284  -1.233   0.833  1.00  0.00           C  
HETATM   29  C27 UNL     1       9.009   0.069   0.701  1.00  0.00           C  
HETATM   30  C28 UNL     1      10.449  -0.066   1.067  1.00  0.00           C  
HETATM   31  C29 UNL     1      11.245  -1.063   0.274  1.00  0.00           C  
HETATM   32  O3  UNL     1      10.803  -2.365   0.415  1.00  0.00           O  
HETATM   33  C30 UNL     1      12.722  -0.940   0.445  1.00  0.00           C  
HETATM   34  C31 UNL     1      13.271   0.342  -0.041  1.00  0.00           C  
HETATM   35  C32 UNL     1      12.663   1.324  -0.641  1.00  0.00           C  
HETATM   36  C33 UNL     1      13.659   2.397  -0.927  1.00  0.00           C  
HETATM   37  C34 UNL     1      13.210   3.695  -0.338  1.00  0.00           C  
HETATM   38  O4  UNL     1      14.869   1.928  -0.421  1.00  0.00           O  
HETATM   39  C35 UNL     1      14.714   0.662   0.138  1.00  0.00           C  
HETATM   40  O5  UNL     1      15.583  -0.062   0.676  1.00  0.00           O  
HETATM   41  O6  UNL     1      -2.148   0.244  -0.075  1.00  0.00           O  
HETATM   42  H1  UNL     1     -12.548   0.771   1.419  1.00  0.00           H  
HETATM   43  H2  UNL     1     -14.190   1.515   1.357  1.00  0.00           H  
HETATM   44  H3  UNL     1     -13.907   0.028   0.385  1.00  0.00           H  
HETATM   45  H4  UNL     1     -13.344   2.903  -0.102  1.00  0.00           H  
HETATM   46  H5  UNL     1     -13.677   1.599  -1.287  1.00  0.00           H  
HETATM   47  H6  UNL     1     -11.042   2.303   0.150  1.00  0.00           H  
HETATM   48  H7  UNL     1     -11.487   2.773  -1.482  1.00  0.00           H  
HETATM   49  H8  UNL     1     -11.264   0.497  -2.313  1.00  0.00           H  
HETATM   50  H9  UNL     1      -9.830   1.100  -1.419  1.00  0.00           H  
HETATM   51  H10 UNL     1     -10.290  -0.188   0.523  1.00  0.00           H  
HETATM   52  H11 UNL     1     -11.878  -0.813  -0.050  1.00  0.00           H  
HETATM   53  H12 UNL     1     -10.318  -2.461   0.008  1.00  0.00           H  
HETATM   54  H13 UNL     1     -10.975  -2.230  -1.646  1.00  0.00           H  
HETATM   55  H14 UNL     1      -8.530  -2.938  -1.436  1.00  0.00           H  
HETATM   56  H15 UNL     1      -8.188  -1.456  -0.555  1.00  0.00           H  
HETATM   57  H16 UNL     1      -9.090  -1.697  -3.493  1.00  0.00           H  
HETATM   58  H17 UNL     1      -8.807  -0.127  -2.769  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.886  -0.846  -3.998  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.907  -2.448  -3.220  1.00  0.00           H  
HETATM   61  H20 UNL     1      -6.234  -1.432  -1.082  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.086  -1.046  -2.422  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.329   1.109  -2.889  1.00  0.00           H  
HETATM   64  H23 UNL     1      -7.450   0.745  -1.578  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.946   1.024   0.153  1.00  0.00           H  
HETATM   66  H25 UNL     1      -5.990   2.452  -0.877  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.788   2.230  -0.224  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.589   2.753  -2.232  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.739  -0.820  -0.701  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.378   1.209   1.463  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.913  -0.557   1.294  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.480   0.561   2.504  1.00  0.00           H  
HETATM   73  H32 UNL     1      -3.176  -1.137   2.662  1.00  0.00           H  
HETATM   74  H33 UNL     1      -2.507  -1.698   0.416  1.00  0.00           H  
HETATM   75  H34 UNL     1      -0.175  -1.627   0.300  1.00  0.00           H  
HETATM   76  H35 UNL     1      -1.481  -2.254   2.520  1.00  0.00           H  
HETATM   77  H36 UNL     1      -0.146   0.735   2.264  1.00  0.00           H  
HETATM   78  H37 UNL     1       0.258   0.744   0.532  1.00  0.00           H  
HETATM   79  H38 UNL     1       1.788  -0.592   2.810  1.00  0.00           H  
HETATM   80  H39 UNL     1       2.216   0.803   1.809  1.00  0.00           H  
HETATM   81  H40 UNL     1       1.919  -2.055   0.821  1.00  0.00           H  
HETATM   82  H41 UNL     1       2.283  -0.587  -0.230  1.00  0.00           H  
HETATM   83  H42 UNL     1       3.855  -1.729   2.153  1.00  0.00           H  
HETATM   84  H43 UNL     1       4.247  -2.048   0.462  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.219   0.651   1.943  1.00  0.00           H  
HETATM   86  H45 UNL     1       4.482   0.541   0.174  1.00  0.00           H  
HETATM   87  H46 UNL     1       6.541   0.870   1.400  1.00  0.00           H  
HETATM   88  H47 UNL     1       6.278  -0.508   2.478  1.00  0.00           H  
HETATM   89  H48 UNL     1       6.311  -2.078   0.487  1.00  0.00           H  
HETATM   90  H49 UNL     1       6.745  -0.676  -0.515  1.00  0.00           H  
HETATM   91  H50 UNL     1       8.476  -1.656   1.830  1.00  0.00           H  
HETATM   92  H51 UNL     1       8.672  -1.923   0.038  1.00  0.00           H  
HETATM   93  H52 UNL     1       8.542   0.870   1.335  1.00  0.00           H  
HETATM   94  H53 UNL     1       8.993   0.408  -0.384  1.00  0.00           H  
HETATM   95  H54 UNL     1      10.522  -0.448   2.162  1.00  0.00           H  
HETATM   96  H55 UNL     1      10.946   0.924   1.151  1.00  0.00           H  
HETATM   97  H56 UNL     1      10.992  -0.844  -0.845  1.00  0.00           H  
HETATM   98  H57 UNL     1      11.292  -2.791   1.136  1.00  0.00           H  
HETATM   99  H58 UNL     1      13.207  -1.822  -0.069  1.00  0.00           H  
HETATM  100  H59 UNL     1      12.940  -1.076   1.540  1.00  0.00           H  
HETATM  101  H60 UNL     1      11.641   1.417  -0.932  1.00  0.00           H  
HETATM  102  H61 UNL     1      13.771   2.492  -2.040  1.00  0.00           H  
HETATM  103  H62 UNL     1      13.676   3.849   0.678  1.00  0.00           H  
HETATM  104  H63 UNL     1      12.108   3.766  -0.231  1.00  0.00           H  
HETATM  105  H64 UNL     1      13.528   4.569  -0.965  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   15   67
CONECT   14   68
CONECT   15   16   41   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   41   74
CONECT   19   20   21   75
CONECT   20   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   99  100
CONECT   34   35   35   39
CONECT   35   36  101
CONECT   36   37   38  102
CONECT   37  103  104  105
CONECT   38   39
CONECT   39   40   40
END

HMDB0035183
     RDKit          3D
Murisolin
105106  0  0  0  0  0  0  0  0999 V2000
  -13.3871    0.9411    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0285    1.8417   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6054    1.9041   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9167    0.6956   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8474   -0.4875   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2434   -1.7457   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633   -1.8393   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5211   -1.1533   -2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0540   -1.3806   -3.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1144   -0.8324   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591    0.6294   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    1.3965   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    1.3495   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    1.7438   -2.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.1486   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    0.1747    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.3223    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -0.7836    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -1.0769    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -2.0536    2.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    0.0939    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.1780    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.0394    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -1.2722    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    0.0116    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   -0.1623    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -1.0811    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836   -1.2330    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086    0.0688    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4492   -0.0660    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449   -1.0631    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8030   -2.3652    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221   -0.9401    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2714    0.3416   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6629    1.3241   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6588    2.3972   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104    3.6946   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8690    1.9284   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    0.6617    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5835   -0.0624    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7879   -0.5919    2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.8032    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -2.0551    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.5868   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -1.7293    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -2.0477    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    0.6506    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    0.5410    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.8699    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5081    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.0775    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -0.6755   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760   -1.6562    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -1.9228    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5422    0.8698    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9934    0.4075   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -0.4485    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9463    0.9240    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9922   -0.8436   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2918   -2.7913    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2073   -1.8224   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9401   -1.0764    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6406    1.4169   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7712    2.4924   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6763    3.8488    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    3.7660   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5281    4.5689   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Howiicin b	HMDB

Chemical Formula

C₃₅H₆₄O₆

Average Molecular Weight

580.8791

Monoisotopic Molecular Weight

580.47028978

IUPAC Name

3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5-methyl-5H-furan-2-one

CAS Registry Number

129683-96-1

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3

InChI Key

PYNFAPLXMQHUNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fruits (FooDB: FOOD00871)

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
Water Solubility	0.0004 g/L	ALOGPS
logP	7.74	ALOGPS
logP	9.09	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	167.67 m³·mol⁻¹	ChemAxon
Polarizability	74.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.007	31661259
DarkChem	[M-H]-	243.047	31661259
DeepCCS	[M+H]+	254.591	30932474
DeepCCS	[M-H]-	252.233	30932474
DeepCCS	[M-2H]-	286.462	30932474
DeepCCS	[M+Na]+	262.098	30932474
AllCCS	[M+H]+	266.5	32859911
AllCCS	[M+H-H2O]+	265.3	32859911
AllCCS	[M+NH4]+	267.6	32859911
AllCCS	[M+Na]+	268.0	32859911
AllCCS	[M-H]-	236.4	32859911
AllCCS	[M+Na-2H]-	240.8	32859911
AllCCS	[M+HCOO]-	245.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Murisolin	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O	4452.5	Standard polar	33892256
Murisolin	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O	4059.5	Standard non polar	33892256
Murisolin	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O	4427.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Murisolin,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1	4494.6	Semi standard non polar	33892256
Murisolin,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4494.7	Semi standard non polar	33892256
Murisolin,1TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4515.2	Semi standard non polar	33892256
Murisolin,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4439.0	Semi standard non polar	33892256
Murisolin,2TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4438.9	Semi standard non polar	33892256
Murisolin,2TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4438.6	Semi standard non polar	33892256
Murisolin,3TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4377.8	Semi standard non polar	33892256
Murisolin,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1	4711.9	Semi standard non polar	33892256
Murisolin,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4711.8	Semi standard non polar	33892256
Murisolin,1TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4742.7	Semi standard non polar	33892256
Murisolin,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4897.3	Semi standard non polar	33892256
Murisolin,2TBDMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4907.7	Semi standard non polar	33892256
Murisolin,2TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4907.7	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 - Murisolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02td-2697440000-fec4597d795910cd0fee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (1 TMS) - 70eV, Positive	splash10-0016-4019112000-dbf5a4fae230fab5e4af	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS ("Murisolin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murisolin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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 - Murisolin 10V, Negative-QTOF	splash10-004i-0000090000-5bd932dc0adacf602a00	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 20V, Negative-QTOF	splash10-0002-9321250000-c932aa029bac869a5c8b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 40V, Negative-QTOF	splash10-00kg-5395210000-a77fdfa9a31a68c33558	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 10V, Negative-QTOF	splash10-004i-2100090000-5646ea690c4cda86d403	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 20V, Negative-QTOF	splash10-01ta-2543390000-9b2bc3e17bce39313561	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 40V, Negative-QTOF	splash10-02t9-9224020000-69df3ee8ad4da91f6a57	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 10V, Positive-QTOF	splash10-03ea-0010090000-4b30f36cd7dd8fe7d79a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 20V, Positive-QTOF	splash10-02t9-2930430000-353b165fbdda527b4ba9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 40V, Positive-QTOF	splash10-014i-4921200000-87962660f018364bf77f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 10V, Positive-QTOF	splash10-03dj-1111490000-a729d53103f127e5ac00	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 20V, Positive-QTOF	splash10-01ot-5200290000-bf07c43fdd9ef202962f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murisolin 40V, Positive-QTOF	splash10-052f-9201000000-efffe9ee9116f7424330	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB021408

KNApSAcK ID

C00044259

Chemspider ID

35013866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14680590

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Murisolin (HMDB0035183)

MOL for HMDB0035183 (Murisolin)

3D MOL for HMDB0035183 (Murisolin)

3D SDF for HMDB0035183 (Murisolin)

3D-SDF for HMDB0035183 (Murisolin)

PDB for HMDB0035183 (Murisolin)

3D PDB for HMDB0035183 (Murisolin)

SMILES for HMDB0035183 (Murisolin)

INCHI for HMDB0035183 (Murisolin)

Structure for HMDB0035183 (Murisolin)

3D Structure for HMDB0035183 (Murisolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra