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Showing metabocard for cis-Murisolinone (HMDB0041374)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:03:13 UTC
Update Date2022-03-07 02:56:59 UTC
HMDB IDHMDB0041374
Secondary Accession Numbers
  • HMDB41374
Metabolite Identification
Common Namecis-Murisolinone
Descriptioncis-Murisolinone 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 cis-Murisolinone.
Structure
Data?1563863656
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041374 (cis-Murisolinone)


  Mrv0541 05061312372D          

 41 42  0  0  0  0            999 V2000
   -2.3357   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467   19.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   19.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823   20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027   20.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   18.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383   20.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   17.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8588   21.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142   17.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   16.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   16.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2581   16.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3339   23.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   21.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   18.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   16.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624   23.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818   22.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   17.4016    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
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 13  9  1  0  0  0  0
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 25 24  1  0  0  0  0
 28  2  1  0  0  0  0
 28 26  1  0  0  0  0
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 40 35  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041374 (cis-Murisolinone)

HMDB0041374
     RDKit          3D
cis-Murisolinone
105106  0  0  0  0  0  0  0  0999 V2000
  -12.7993   -2.9612    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5081   -2.1084    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2736   -2.0968    2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0946   -1.3285    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433   -1.6426    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169   -1.5642   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -1.7836   -1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.7547   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219    0.6430   -2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    1.7077   -2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    1.7840   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8172    3.1661   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1363    1.7260   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    0.4092   -0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    2.3208   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6751    3.2899    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36104  1  0
 36105  1  0
M  END
Download

3D SDF for HMDB0041374 (cis-Murisolinone)


  Mrv0541 05061312372D          

 41 42  0  0  0  0            999 V2000
   -2.3357   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467   19.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   19.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823   20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027   20.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   18.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383   20.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   17.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8588   21.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142   17.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   16.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   16.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0013   21.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0876   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943   21.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786   16.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   16.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3339   23.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   21.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   18.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   16.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624   23.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818   22.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   17.4016    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  1  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 28  2  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 30  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>
HMDB0041374

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1

> <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)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h29-34,37-38H,3-27H2,1-2H3

> <INCHI_KEY>
DPGGJXIYFHNDLV-UHFFFAOYSA-N

> <FORMULA>
C35H64O6

> <MOLECULAR_WEIGHT>
580.8791

> <EXACT_MASS>
580.47028978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
74.23467677252509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
8.07

> <JCHEM_LOGP>
8.882832020666665

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.501063390067518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.898978600794418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148664983209411

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
165.8208

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041374 (cis-Murisolinone)

HMDB0041374
     RDKit          3D
cis-Murisolinone
105106  0  0  0  0  0  0  0  0999 V2000
  -12.7993   -2.9612    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5624   -2.9789    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5081   -2.1084    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2736   -2.0968    2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0946   -1.3285    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433   -1.6426    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169   -1.5642   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -1.7836   -1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.7547   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219    0.6430   -2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    1.7077   -2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    1.7840   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    2.8975   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    2.6570   -2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    3.1661   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    4.4139   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    4.0356   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.5821   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    1.7260   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    0.4092   -0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    2.3208   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    2.7887   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.8120    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    2.5962    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.8334    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    0.7114    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    1.3757    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    0.5287   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -0.5548   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -1.7612   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472   -2.5689    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127   -3.0716   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -3.0609    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6241   -2.0416    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897   -2.0960    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854   -1.1022    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4978   -2.9186    2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9540   -2.8012    3.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -1.9348    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    2.1342   -0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1651   -3.9937    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7302   -2.4989    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9021   -1.0582    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5279   -2.5095    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9821   -3.1544    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5726   -1.6495    3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -0.2439    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540   -1.2186    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -1.0066    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -2.7111    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6833   -0.6537   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7695   -2.4990   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.7801   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9333   -1.6801   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 38 39  2  0
 38 40  1  0
 18 41  1  0
 41 15  1  0
 40 31  1  0
  1 42  1  0
  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
 32 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 36103  1  0
 36104  1  0
 36105  1  0
M  END
Download

PDB for HMDB0041374 (cis-Murisolinone)

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      -4.360  32.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.031  43.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.026  31.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.693  32.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.359  31.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.975  32.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.308  31.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.642  32.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.976  31.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.421  36.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.889  36.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.047  37.610   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.310  32.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.263  34.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.578  37.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.643  31.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.731  34.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.205  39.178   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.977  32.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.105  33.067   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.736  39.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.311  31.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.573  32.906   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.139  30.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.645  30.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.364  43.367   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.869  41.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.697  42.597   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.030  42.597   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.363  40.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.644  32.627   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.947  31.500   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.978  31.857   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.415  31.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.623  43.224   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.697  41.057   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.644  34.167   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.852  30.254   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      28.303  44.730   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      27.593  42.079   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.385  32.483   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   36                                                  
CONECT   29   26   27   35                                                  
CONECT   30   21   27   40                                                  
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   28                                                            
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   35                                                            
CONECT   40   30   35                                                       
CONECT   41   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END
Download

3D PDB for HMDB0041374 (cis-Murisolinone)

COMPND    HMDB0041374
HETATM    1  C1  UNL     1     -12.799  -2.961   1.399  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.562  -2.979   2.261  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.508  -2.108   1.502  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.274  -2.097   2.300  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.095  -1.328   1.877  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.343  -1.643   0.649  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.117  -1.564  -0.600  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.244  -1.784  -1.842  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.157  -0.755  -1.978  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.722   0.643  -2.089  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.686   1.708  -2.250  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.698   1.784  -1.104  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.749   2.898  -1.431  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.085   2.657  -2.612  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.817   3.166  -0.262  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.075   4.414  -0.572  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.636   4.036  -0.353  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.669   2.582  -0.133  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.136   1.726  -1.066  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.245   0.409  -0.632  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.356   2.321  -1.641  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.410   2.789  -0.752  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.065   1.812   0.176  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.090   2.596   0.966  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.867   1.833   1.958  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.652   0.711   1.254  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.521   1.376   0.259  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.454   0.529  -0.491  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.002  -0.555  -1.344  1.00  0.00           C  
HETATM   30  C28 UNL     1       6.379  -1.761  -0.794  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.247  -2.569   0.141  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.513  -3.072  -0.456  1.00  0.00           C  
HETATM   33  C31 UNL     1       9.524  -3.061   0.657  1.00  0.00           C  
HETATM   34  C32 UNL     1      10.624  -2.042   0.354  1.00  0.00           C  
HETATM   35  C33 UNL     1      11.590  -2.096   1.500  1.00  0.00           C  
HETATM   36  C34 UNL     1      12.685  -1.102   1.533  1.00  0.00           C  
HETATM   37  O3  UNL     1      11.498  -2.919   2.389  1.00  0.00           O  
HETATM   38  C35 UNL     1       8.742  -2.628   1.837  1.00  0.00           C  
HETATM   39  O4  UNL     1       8.954  -2.801   3.045  1.00  0.00           O  
HETATM   40  O5  UNL     1       7.632  -1.935   1.317  1.00  0.00           O  
HETATM   41  O6  UNL     1      -1.971   2.134  -0.009  1.00  0.00           O  
HETATM   42  H1  UNL     1     -12.556  -3.483   0.446  1.00  0.00           H  
HETATM   43  H2  UNL     1     -13.628  -3.438   1.954  1.00  0.00           H  
HETATM   44  H3  UNL     1     -13.000  -1.899   1.139  1.00  0.00           H  
HETATM   45  H4  UNL     1     -11.165  -3.994   2.374  1.00  0.00           H  
HETATM   46  H5  UNL     1     -11.730  -2.499   3.243  1.00  0.00           H  
HETATM   47  H6  UNL     1     -10.902  -1.058   1.465  1.00  0.00           H  
HETATM   48  H7  UNL     1     -10.528  -2.510   0.510  1.00  0.00           H  
HETATM   49  H8  UNL     1      -8.982  -3.154   2.635  1.00  0.00           H  
HETATM   50  H9  UNL     1      -9.573  -1.650   3.321  1.00  0.00           H  
HETATM   51  H10 UNL     1      -8.450  -0.244   1.765  1.00  0.00           H  
HETATM   52  H11 UNL     1      -7.354  -1.219   2.762  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.413  -1.007   0.637  1.00  0.00           H  
HETATM   54  H13 UNL     1      -6.976  -2.711   0.760  1.00  0.00           H  
HETATM   55  H14 UNL     1      -8.683  -0.654  -0.687  1.00  0.00           H  
HETATM   56  H15 UNL     1      -8.770  -2.499  -0.636  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.781  -2.780  -1.821  1.00  0.00           H  
HETATM   58  H17 UNL     1      -7.933  -1.680  -2.706  1.00  0.00           H  
HETATM   59  H18 UNL     1      -5.443  -0.776  -1.130  1.00  0.00           H  
HETATM   60  H19 UNL     1      -5.570  -1.031  -2.877  1.00  0.00           H  
HETATM   61  H20 UNL     1      -7.448   0.748  -2.898  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.272   0.888  -1.137  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.082   1.569  -3.191  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.122   2.721  -2.356  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.107   0.848  -1.011  1.00  0.00           H  
HETATM   66  H25 UNL     1      -5.224   2.064  -0.156  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.315   3.868  -1.569  1.00  0.00           H  
HETATM   68  H27 UNL     1      -2.915   1.697  -2.736  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.487   3.271   0.634  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.237   4.731  -1.648  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.392   5.240   0.109  1.00  0.00           H  
HETATM   72  H31 UNL     1      -0.297   4.625   0.541  1.00  0.00           H  
HETATM   73  H32 UNL     1      -0.085   4.359  -1.264  1.00  0.00           H  
HETATM   74  H33 UNL     1      -0.241   2.415   0.916  1.00  0.00           H  
HETATM   75  H34 UNL     1      -0.556   1.608  -1.974  1.00  0.00           H  
HETATM   76  H35 UNL     1       0.962  -0.026  -1.195  1.00  0.00           H  
HETATM   77  H36 UNL     1       1.778   1.523  -2.335  1.00  0.00           H  
HETATM   78  H37 UNL     1       1.070   3.125  -2.354  1.00  0.00           H  
HETATM   79  H38 UNL     1       3.242   3.202  -1.400  1.00  0.00           H  
HETATM   80  H39 UNL     1       2.072   3.693  -0.170  1.00  0.00           H  
HETATM   81  H40 UNL     1       2.391   1.348   0.897  1.00  0.00           H  
HETATM   82  H41 UNL     1       3.589   0.999  -0.353  1.00  0.00           H  
HETATM   83  H42 UNL     1       4.675   3.290   0.319  1.00  0.00           H  
HETATM   84  H43 UNL     1       3.444   3.325   1.576  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.223   1.425   2.737  1.00  0.00           H  
HETATM   86  H45 UNL     1       5.612   2.510   2.433  1.00  0.00           H  
HETATM   87  H46 UNL     1       4.893   0.038   0.832  1.00  0.00           H  
HETATM   88  H47 UNL     1       6.217   0.191   2.056  1.00  0.00           H  
HETATM   89  H48 UNL     1       5.806   1.877  -0.506  1.00  0.00           H  
HETATM   90  H49 UNL     1       7.060   2.243   0.766  1.00  0.00           H  
HETATM   91  H50 UNL     1       8.139   1.258  -1.054  1.00  0.00           H  
HETATM   92  H51 UNL     1       8.178   0.105   0.321  1.00  0.00           H  
HETATM   93  H52 UNL     1       7.823  -0.854  -2.112  1.00  0.00           H  
HETATM   94  H53 UNL     1       6.227  -0.137  -2.097  1.00  0.00           H  
HETATM   95  H54 UNL     1       6.253  -2.470  -1.718  1.00  0.00           H  
HETATM   96  H55 UNL     1       5.378  -1.620  -0.420  1.00  0.00           H  
HETATM   97  H56 UNL     1       6.633  -3.482   0.393  1.00  0.00           H  
HETATM   98  H57 UNL     1       8.380  -4.101  -0.878  1.00  0.00           H  
HETATM   99  H58 UNL     1       8.908  -2.411  -1.269  1.00  0.00           H  
HETATM  100  H59 UNL     1       9.977  -4.063   0.825  1.00  0.00           H  
HETATM  101  H60 UNL     1      10.253  -1.028   0.225  1.00  0.00           H  
HETATM  102  H61 UNL     1      11.153  -2.351  -0.566  1.00  0.00           H  
HETATM  103  H62 UNL     1      13.181  -1.114   2.542  1.00  0.00           H  
HETATM  104  H63 UNL     1      13.467  -1.256   0.789  1.00  0.00           H  
HETATM  105  H64 UNL     1      12.255  -0.079   1.336  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   40   97
CONECT   32   33   98   99
CONECT   33   34   38  100
CONECT   34   35  101  102
CONECT   35   36   37   37
CONECT   36  103  104  105
CONECT   38   39   39   40
END
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SMILES for HMDB0041374 (cis-Murisolinone)

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1
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INCHI for HMDB0041374 (cis-Murisolinone)

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)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h29-34,37-38H,3-27H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC35H64O6
Average Molecular Weight580.8791
Monoisotopic Molecular Weight580.47028978
IUPAC Name5-{11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one
Traditional Name5-{11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one
CAS Registry Number172489-11-1
SMILES
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1
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)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h29-34,37-38H,3-27H2,1-2H3
InChI KeyDPGGJXIYFHNDLV-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentAnnonaceous acetogenins
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
  • Long chain fatty alcohol
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point92 - 93 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00014 g/LALOGPS
logP8.07ALOGPS
logP8.88ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity165.82 m³·mol⁻¹ChemAxon
Polarizability74.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+244.52831661259
DarkChem[M-H]-242.4331661259
DeepCCS[M+H]+245.26330932474
DeepCCS[M-H]-242.90530932474
DeepCCS[M-2H]-276.81930932474
DeepCCS[M+Na]+252.5830932474
AllCCS[M+H]+266.632859911
AllCCS[M+H-H2O]+265.432859911
AllCCS[M+NH4]+267.732859911
AllCCS[M+Na]+268.032859911
AllCCS[M-H]-236.032859911
AllCCS[M+Na-2H]-240.532859911
AllCCS[M+HCOO]-245.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.9.84 minutes32390414
Predicted by Siyang on May 30, 202230.3819 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.01 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid65.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4795.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid604.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid350.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid253.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid829.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1484.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1151.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)144.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2844.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid882.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2791.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid962.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid658.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate474.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA616.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-MurisolinoneCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O14172.1Standard polar33892256
cis-MurisolinoneCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O14176.8Standard non polar33892256
cis-MurisolinoneCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O14343.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cis-Murisolinone,1TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O14459.5Semi standard non polar33892256
cis-Murisolinone,1TMS,isomer #2CCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O14459.4Semi standard non polar33892256
cis-Murisolinone,1TMS,isomer #3CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O14570.2Semi standard non polar33892256
cis-Murisolinone,1TMS,isomer #4C=C(CC1CC(CCCCCCCCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C4513.1Semi standard non polar33892256
cis-Murisolinone,2TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O14347.0Semi standard non polar33892256
cis-Murisolinone,2TMS,isomer #2CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O14473.9Semi standard non polar33892256
cis-Murisolinone,2TMS,isomer #3C=C(CC1CC(CCCCCCCCCCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C4434.2Semi standard non polar33892256
cis-Murisolinone,2TMS,isomer #4CCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O14473.7Semi standard non polar33892256
cis-Murisolinone,2TMS,isomer #5C=C(CC1CC(CCCCCCCCCCC(O[Si](C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C4434.2Semi standard non polar33892256
cis-Murisolinone,3TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O14399.9Semi standard non polar33892256
cis-Murisolinone,3TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O14258.5Standard non polar33892256
cis-Murisolinone,3TMS,isomer #2C=C(CC1CC(CCCCCCCCCCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C4381.6Semi standard non polar33892256
cis-Murisolinone,3TMS,isomer #2C=C(CC1CC(CCCCCCCCCCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C4180.8Standard non polar33892256
cis-Murisolinone,1TBDMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O14690.4Semi standard non polar33892256
cis-Murisolinone,1TBDMS,isomer #2CCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O14690.4Semi standard non polar33892256
cis-Murisolinone,1TBDMS,isomer #3CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O14779.3Semi standard non polar33892256
cis-Murisolinone,1TBDMS,isomer #4C=C(CC1CC(CCCCCCCCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C4740.1Semi standard non polar33892256
cis-Murisolinone,2TBDMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O14875.6Semi standard non polar33892256
cis-Murisolinone,2TBDMS,isomer #2CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O14924.5Semi standard non polar33892256
cis-Murisolinone,2TBDMS,isomer #3C=C(CC1CC(CCCCCCCCCCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O2)OC1=O)O[Si](C)(C)C(C)(C)C4895.5Semi standard non polar33892256
cis-Murisolinone,2TBDMS,isomer #4CCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O14924.5Semi standard non polar33892256
cis-Murisolinone,2TBDMS,isomer #5C=C(CC1CC(CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C4895.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9285230000-6ca0b3c6042f32278e822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (1 TMS) - 70eV, Positivesplash10-0006-8019102000-f812a9add329a78457c22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS ("cis-Murisolinone,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Murisolinone GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 10V, Positive-QTOFsplash10-03e9-0000190000-44a6ae3f9578a1278c042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 20V, Positive-QTOFsplash10-014i-6930450000-42ac19e61fa191a9b1f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 40V, Positive-QTOFsplash10-014i-9720100000-5229556a1bd382bf4f182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 10V, Negative-QTOFsplash10-004i-0000090000-af9604a62db509c5f1932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 20V, Negative-QTOFsplash10-0409-1232090000-2eb9220b27e6a29d46582017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 40V, Negative-QTOFsplash10-0a4m-9253000000-ce65f1300a72460109922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 10V, Positive-QTOFsplash10-03e9-0000090000-c4fde2b099a99fe2b7b82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 20V, Positive-QTOFsplash10-01qd-4312290000-6e581a315ecb2b043e5a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 40V, Positive-QTOFsplash10-0536-9401000000-41062c2724840ce458d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 10V, Negative-QTOFsplash10-004i-0000090000-366e2896af236b14b4812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 20V, Negative-QTOFsplash10-004i-4344090000-33e0a6ea83a09e47d85f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Murisolinone 40V, Negative-QTOFsplash10-0a4i-9002010000-122e478bd56147cde8912021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021300
KNApSAcK IDC00048967
Chemspider ID35015165
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14680592
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.