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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:14 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031893

Secondary Accession Numbers

HMDB31893

Metabolite Identification

Common Name

Squamoxinone

Description

Squamoxinone 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 Squamoxinone.

Structure

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


  Mrv0541 02241217132D          

 44 45  0  0  0  0            999 V2000
   -3.7655    5.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    4.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    4.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    5.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    5.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    3.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -1.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1416    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6734    5.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6786   -5.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -5.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    3.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
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 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

HMDB0031893
     RDKit          3D
Squamoxinone
112113  0  0  0  0  0  0  0  0999 V2000
   10.7440    4.3135    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    3.4945    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064    2.1207    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    1.2227    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3990   -0.1040    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073   -0.7830    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361   -1.1336    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169   -2.0821    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671   -2.4597   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -1.2769   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -0.6249   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39112  1  0
M  END


  Mrv0541 02241217132D          

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  3 20  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031893

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-14-16-21-31(39)20-15-12-13-17-22-32-28-30(27-29(2)38)37(42)43-32/h30-36,39-41H,3-28H2,1-2H3

> <INCHI_KEY>
JQYLOYZQPAYVNC-UHFFFAOYSA-N

> <FORMULA>
C37H68O7

> <MOLECULAR_WEIGHT>
624.9316

> <EXACT_MASS>
624.49650453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
79.43685939480157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
8.385250823666667

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.501063383576533

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89897859429993

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274308891834361

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
176.69230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031893
     RDKit          3D
Squamoxinone
112113  0  0  0  0  0  0  0  0999 V2000
   10.7440    4.3135    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    3.4945    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064    2.1207    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    1.2227    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3990   -0.1040    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073   -0.7830    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361   -1.1336    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169   -2.0821    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671   -2.4597   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -1.2769   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -0.6249   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    0.5710   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    1.2088   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.6777    0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.2024   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.8095    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9194   -2.1540   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -2.8994   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.5190   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -2.4422   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4895   -0.1683   -1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -1.4448   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -2.8078   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8150    0.9479    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6555    3.2596    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4729    3.3303    1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5630    1.8684    2.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0147    0.6313    3.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -0.1873   -1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1367    4.7511    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4678    5.1041    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5535    3.6782    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9346    3.9740    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    3.3601    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.6826    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6803    2.2570    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.6880    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203    1.1432    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750   -0.7612    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    0.0365    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1422   -0.2357    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223   -1.7777    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805   -0.2429   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1523   -1.6667   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -1.6591    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544   -3.0163    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -3.2002   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -3.0436   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6755   -0.5438   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016   -1.6763   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922   -1.4148   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -0.2384    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    0.2052   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.2825   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    2.0536   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    2.4592    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -0.6626    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    1.8969    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5744   -0.9237   -3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    1.4990   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2534   -2.7103   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6220   -4.1740   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9119   -2.5713   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1633   -3.3213    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6415   -3.3061    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245   -0.9196    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7033   -0.7303   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -1.7227    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1460   -1.6189    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1283    0.5842    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0671    1.4542    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4086    0.1870    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8755    1.5951    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7978    3.1241   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4682    3.9782    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851    5.6130    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8566    5.9258    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0468    5.1960   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 18 44  1  0
 44 15  1  0
 43 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
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  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
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  9 62  1  0
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 11 66  1  0
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 31 98  1  0
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 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
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 35105  1  0
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 39110  1  0
 39111  1  0
 39112  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.029  10.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.260   9.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.759   8.539   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.222   8.568   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.772  10.036   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.355   9.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.165   7.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.748   7.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.561   5.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.141   5.171   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.954   3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.463   3.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.653   1.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.069   0.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.257  -0.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.676  -1.222   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -2.750   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.280  -3.354   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.471  -4.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.528   7.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.093   6.452   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.864   4.932   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.427   4.369   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.196   2.847   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.764   2.284   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.527   0.762   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.098   0.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.864  -1.323   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.571  -1.886   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.802  -3.408   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.236  -3.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.465  -5.490   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.124  10.362   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.694   3.968   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.350  -5.937   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.006  -7.331   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.530  -7.138   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.815  -5.629   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.262  -8.683   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.587  -8.262   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.677  -9.802   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.733 -10.925   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.260 -10.411   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.733   6.058   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   35   38                                                  
CONECT   20    3   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    6                                                            
CONECT   34   12                                                            
CONECT   35   19   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38   40                                                  
CONECT   38   19   37                                                       
CONECT   39   36                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   20                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0031893
HETATM    1  C1  UNL     1      10.744   4.314   0.825  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.516   3.495   1.156  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.006   2.121   1.608  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.815   1.223   1.966  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.399  -0.104   2.406  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.207  -0.783   1.355  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.436  -1.134   0.104  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.317  -2.082   0.431  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.567  -2.460  -0.808  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.939  -1.277  -1.481  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.931  -0.625  -0.535  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.291   0.571  -1.217  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.293   1.209  -0.309  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.781   1.678   0.883  1.00  0.00           O  
HETATM   15  C14 UNL     1       3.152   0.202  -0.108  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.985   0.809   0.575  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.878   0.728  -0.446  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.391  -0.445  -1.312  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.865  -0.335  -2.671  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.070   1.005  -3.100  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.517  -0.760  -3.009  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.919  -2.154  -2.866  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.919  -2.899  -1.618  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.685  -2.519  -0.443  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.156  -2.442  -0.454  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.873  -1.519  -1.321  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.489  -0.168  -1.055  1.00  0.00           O  
HETATM   28  C25 UNL     1      -5.404  -1.445  -0.970  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.955  -2.808  -1.147  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.393  -3.069  -1.051  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.162  -2.795   0.173  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.274  -1.373   0.543  1.00  0.00           C  
HETATM   33  C30 UNL     1      -9.147  -1.211   1.824  1.00  0.00           C  
HETATM   34  C31 UNL     1      -9.187   0.281   2.086  1.00  0.00           C  
HETATM   35  C32 UNL     1      -9.815   0.948   0.888  1.00  0.00           C  
HETATM   36  C33 UNL     1     -10.825   1.923   1.453  1.00  0.00           C  
HETATM   37  C34 UNL     1     -10.655   3.260   0.815  1.00  0.00           C  
HETATM   38  C35 UNL     1      -9.345   3.883   0.999  1.00  0.00           C  
HETATM   39  C36 UNL     1      -9.068   5.216   0.411  1.00  0.00           C  
HETATM   40  O4  UNL     1      -8.473   3.330   1.628  1.00  0.00           O  
HETATM   41  C37 UNL     1     -10.563   1.868   2.887  1.00  0.00           C  
HETATM   42  O5  UNL     1     -10.789   2.763   3.725  1.00  0.00           O  
HETATM   43  O6  UNL     1     -10.015   0.631   3.146  1.00  0.00           O  
HETATM   44  O7  UNL     1       2.776  -0.187  -1.380  1.00  0.00           O  
HETATM   45  H1  UNL     1      11.137   4.751   1.767  1.00  0.00           H  
HETATM   46  H2  UNL     1      10.468   5.104   0.082  1.00  0.00           H  
HETATM   47  H3  UNL     1      11.553   3.678   0.395  1.00  0.00           H  
HETATM   48  H4  UNL     1       8.935   3.974   1.981  1.00  0.00           H  
HETATM   49  H5  UNL     1       8.871   3.360   0.279  1.00  0.00           H  
HETATM   50  H6  UNL     1      10.571   1.683   0.743  1.00  0.00           H  
HETATM   51  H7  UNL     1      10.680   2.257   2.478  1.00  0.00           H  
HETATM   52  H8  UNL     1       8.265   1.688   2.787  1.00  0.00           H  
HETATM   53  H9  UNL     1       8.220   1.143   1.059  1.00  0.00           H  
HETATM   54  H10 UNL     1       8.575  -0.761   2.712  1.00  0.00           H  
HETATM   55  H11 UNL     1      10.047   0.037   3.292  1.00  0.00           H  
HETATM   56  H12 UNL     1      11.142  -0.236   1.087  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.522  -1.778   1.792  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.081  -0.243  -0.432  1.00  0.00           H  
HETATM   59  H15 UNL     1      10.152  -1.667  -0.568  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.609  -1.659   1.169  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.754  -3.016   0.858  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.775  -3.200  -0.511  1.00  0.00           H  
HETATM   63  H19 UNL     1       8.217  -3.044  -1.525  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.675  -0.544  -1.838  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.402  -1.676  -2.383  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.192  -1.415  -0.314  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.410  -0.238   0.381  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.753   0.205  -2.113  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.096   1.282  -1.464  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.824   2.054  -0.895  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.272   2.459   1.181  1.00  0.00           H  
HETATM   72  H28 UNL     1       3.494  -0.663   0.505  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.210   1.897   0.758  1.00  0.00           H  
HETATM   74  H30 UNL     1       1.738   0.298   1.529  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.103   0.443  -0.035  1.00  0.00           H  
HETATM   76  H32 UNL     1       0.838   1.653  -1.058  1.00  0.00           H  
HETATM   77  H33 UNL     1       1.271  -1.316  -0.714  1.00  0.00           H  
HETATM   78  H34 UNL     1       1.574  -0.924  -3.358  1.00  0.00           H  
HETATM   79  H35 UNL     1       0.222   1.499  -3.089  1.00  0.00           H  
HETATM   80  H36 UNL     1      -0.589  -0.536  -4.140  1.00  0.00           H  
HETATM   81  H37 UNL     1      -1.283  -0.018  -2.631  1.00  0.00           H  
HETATM   82  H38 UNL     1      -1.922  -2.354  -3.375  1.00  0.00           H  
HETATM   83  H39 UNL     1      -0.253  -2.710  -3.654  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.258  -4.011  -1.832  1.00  0.00           H  
HETATM   85  H41 UNL     1       0.145  -3.138  -1.330  1.00  0.00           H  
HETATM   86  H42 UNL     1      -1.453  -3.310   0.357  1.00  0.00           H  
HETATM   87  H43 UNL     1      -1.246  -1.612   0.085  1.00  0.00           H  
HETATM   88  H44 UNL     1      -3.596  -3.484  -0.648  1.00  0.00           H  
HETATM   89  H45 UNL     1      -3.486  -2.251   0.611  1.00  0.00           H  
HETATM   90  H46 UNL     1      -3.877  -1.628  -2.388  1.00  0.00           H  
HETATM   91  H47 UNL     1      -4.210   0.431  -1.368  1.00  0.00           H  
HETATM   92  H48 UNL     1      -5.378  -1.159   0.137  1.00  0.00           H  
HETATM   93  H49 UNL     1      -5.834  -0.659  -1.578  1.00  0.00           H  
HETATM   94  H50 UNL     1      -5.596  -3.270  -2.127  1.00  0.00           H  
HETATM   95  H51 UNL     1      -5.467  -3.534  -0.399  1.00  0.00           H  
HETATM   96  H52 UNL     1      -7.622  -4.174  -1.315  1.00  0.00           H  
HETATM   97  H53 UNL     1      -7.912  -2.571  -1.964  1.00  0.00           H  
HETATM   98  H54 UNL     1      -9.163  -3.321   0.176  1.00  0.00           H  
HETATM   99  H55 UNL     1      -7.641  -3.306   1.061  1.00  0.00           H  
HETATM  100  H56 UNL     1      -7.325  -0.920   0.834  1.00  0.00           H  
HETATM  101  H57 UNL     1      -8.703  -0.730  -0.255  1.00  0.00           H  
HETATM  102  H58 UNL     1      -8.626  -1.723   2.639  1.00  0.00           H  
HETATM  103  H59 UNL     1     -10.146  -1.619   1.610  1.00  0.00           H  
HETATM  104  H60 UNL     1      -8.128   0.584   2.228  1.00  0.00           H  
HETATM  105  H61 UNL     1      -9.067   1.454   0.242  1.00  0.00           H  
HETATM  106  H62 UNL     1     -10.409   0.187   0.337  1.00  0.00           H  
HETATM  107  H63 UNL     1     -11.876   1.595   1.293  1.00  0.00           H  
HETATM  108  H64 UNL     1     -10.798   3.124  -0.297  1.00  0.00           H  
HETATM  109  H65 UNL     1     -11.468   3.978   1.099  1.00  0.00           H  
HETATM  110  H66 UNL     1      -8.085   5.613   0.755  1.00  0.00           H  
HETATM  111  H67 UNL     1      -9.857   5.926   0.753  1.00  0.00           H  
HETATM  112  H68 UNL     1      -9.047   5.196  -0.701  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   15   70
CONECT   14   71
CONECT   15   16   44   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   44   77
CONECT   19   20   21   78
CONECT   20   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   28   90
CONECT   27   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35   43  104
CONECT   35   36  105  106
CONECT   36   37   41  107
CONECT   37   38  108  109
CONECT   38   39   40   40
CONECT   39  110  111  112
CONECT   41   42   42   43
END

HMDB0031893
     RDKit          3D
Squamoxinone
112113  0  0  0  0  0  0  0  0999 V2000
   10.7440    4.3135    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    3.4945    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064    2.1207    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    1.2227    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3990   -0.1040    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073   -0.7830    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361   -1.1336    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169   -2.0821    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671   -2.4597   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -1.2769   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -0.6249   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    0.5710   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    1.2088   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.6777    0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.2024   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.8095    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    0.7284   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.4450   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.3347   -2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    1.0049   -3.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -0.7604   -3.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -2.1540   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -2.8994   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.5190   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4895   -0.1683   -1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -1.4448   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1619   -2.7950    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1466   -1.2111    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1873    0.2812    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8150    0.9479    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8246    1.9228    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6555    3.2596    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3447    3.8834    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0677    5.2164    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729    3.3303    1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5630    1.8684    2.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7885    2.7630    3.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0147    0.6313    3.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -0.1873   -1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1367    4.7511    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4678    5.1041    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5535    3.6782    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9346    3.9740    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    3.3601    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.6826    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6803    2.2570    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.6880    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203    1.1432    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750   -0.7612    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    0.0365    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1422   -0.2357    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223   -1.7777    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805   -0.2429   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1523   -1.6667   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -1.6591    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544   -3.0163    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -3.2002   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -3.0436   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4016   -1.6763   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922   -1.4148   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -0.2384    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    0.2052   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964    1.2825   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    2.0536   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    2.4592    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -0.6626    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    1.8969    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    0.2979    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.4429   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    1.6535   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -1.3162   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -0.9237   -3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5888   -0.5358   -4.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2534   -2.7103   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1451   -3.1380   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -3.3100    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -1.6120    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -3.4839   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -2.2509    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -1.6278   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099    0.4308   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3779   -1.1592    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335   -0.6588   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -3.2696   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -3.5341   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220   -4.1740   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9119   -2.5713   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1633   -3.3213    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6415   -3.3061    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245   -0.9196    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7033   -0.7303   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -1.7227    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1283    0.5842    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4682    3.9782    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851    5.6130    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8566    5.9258    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0468    5.1960   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₈O₇

Average Molecular Weight

624.9316

Monoisotopic Molecular Weight

624.49650453

IUPAC Name

5-{7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one

Traditional Name

5-{7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one

CAS Registry Number

206192-81-6

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1

InChI Identifier

InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-14-16-21-31(39)20-15-12-13-17-22-32-28-30(27-29(2)38)37(42)43-32/h30-36,39-41H,3-28H2,1-2H3

InChI Key

JQYLOYZQPAYVNC-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
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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031893)
Membrane (HMDB: HMDB0031893)

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	0.00042 g/L	ALOGPS
logP	7.24	ALOGPS
logP	8.39	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	176.69 m³·mol⁻¹	ChemAxon
Polarizability	79.44 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]+	254.872	31661259
DarkChem	[M-H]-	250.818	31661259
DeepCCS	[M+H]+	252.152	30932474
DeepCCS	[M-H]-	249.794	30932474
DeepCCS	[M-2H]-	282.678	30932474
DeepCCS	[M+Na]+	258.245	30932474
AllCCS	[M+H]+	274.6	32859911
AllCCS	[M+H-H2O]+	273.6	32859911
AllCCS	[M+NH4]+	275.5	32859911
AllCCS	[M+Na]+	275.7	32859911
AllCCS	[M-H]-	243.3	32859911
AllCCS	[M+Na-2H]-	247.9	32859911
AllCCS	[M+HCOO]-	253.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Squamoxinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1	4215.0	Standard polar	33892256
Squamoxinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1	4391.3	Standard non polar	33892256
Squamoxinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1	4691.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Squamoxinone,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(O)CCCCCCC2CC(CC(C)=O)C(=O)O2)O1	4764.6	Semi standard non polar	33892256
Squamoxinone,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCC(O)CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4764.6	Semi standard non polar	33892256
Squamoxinone,1TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4824.4	Semi standard non polar	33892256
Squamoxinone,1TMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(O)CCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O1	4883.4	Semi standard non polar	33892256
Squamoxinone,1TMS,isomer #5	C=C(CC1CC(CCCCCCC(O)CCCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C	4842.8	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCC(O)CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4679.9	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4707.3	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(O)CCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O1	4790.3	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #4	C=C(CC1CC(CCCCCCC(O)CCCCCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4759.6	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCC(CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4709.5	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCC(O)CCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4790.0	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #7	C=C(CC1CC(CCCCCCC(O)CCCCCC(O[Si](C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C	4758.9	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(CCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4830.6	Semi standard non polar	33892256
Squamoxinone,2TMS,isomer #9	C=C(CC1CC(CCCCCCC(CCCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4796.2	Semi standard non polar	33892256
Squamoxinone,3TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCC(CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4596.9	Semi standard non polar	33892256
Squamoxinone,3TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCC(O)CCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4693.5	Semi standard non polar	33892256
Squamoxinone,3TMS,isomer #3	C=C(CC1CC(CCCCCCC(O)CCCCCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4681.9	Semi standard non polar	33892256
Squamoxinone,3TMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCC(CCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4711.8	Semi standard non polar	33892256
Squamoxinone,3TMS,isomer #5	C=C(CC1CC(CCCCCCC(CCCCCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4699.7	Semi standard non polar	33892256
Squamoxinone,3TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCC(CCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4712.6	Semi standard non polar	33892256
Squamoxinone,3TMS,isomer #7	C=C(CC1CC(CCCCCCC(CCCCCC(O[Si](C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4699.8	Semi standard non polar	33892256
Squamoxinone,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCC(O)CCCCCCC2CC(CC(C)=O)C(=O)O2)O1	5008.1	Semi standard non polar	33892256
Squamoxinone,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCC(O)CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5008.1	Semi standard non polar	33892256
Squamoxinone,1TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5042.7	Semi standard non polar	33892256
Squamoxinone,1TBDMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(O)CCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O1	5101.5	Semi standard non polar	33892256
Squamoxinone,1TBDMS,isomer #5	C=C(CC1CC(CCCCCCC(O)CCCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5080.0	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCCCCC(O)CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5180.6	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCC(CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5198.4	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCC(O)CCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O1	5248.0	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #4	C=C(CC1CC(CCCCCCC(O)CCCCCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5223.3	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCC(CCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5198.4	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCCCC(O)CCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5248.6	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #7	C=C(CC1CC(CCCCCCC(O)CCCCCC(O[Si](C)(C)C(C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5223.3	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(CCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5289.8	Semi standard non polar	33892256
Squamoxinone,2TBDMS,isomer #9	C=C(CC1CC(CCCCCCC(CCCCCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C(C)(C)C)OC1=O)O[Si](C)(C)C(C)(C)C	5259.1	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 - Squamoxinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9388303000-4a2ebcb03cdc3eedd994	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (1 TMS) - 70eV, Positive	splash10-0006-7039424000-7d5aaf872fd155460fcb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamoxinone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	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 - Squamoxinone 10V, Negative-QTOF	splash10-00di-0000029000-470450ffc5c7473b8a98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 20V, Negative-QTOF	splash10-0avi-2443269000-7ce1122a08891a2c7c8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 40V, Negative-QTOF	splash10-0a4m-9242100000-4e4e95263d5d4d5852fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 10V, Negative-QTOF	splash10-00di-0000109000-d750cca11f9ec011a597	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 20V, Negative-QTOF	splash10-05fr-3334309000-3a88f961c2dd04feab16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 40V, Negative-QTOF	splash10-0a4i-9001210000-b73670a6bf7fcf6a038e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 10V, Positive-QTOF	splash10-0a4r-0000169000-bbb23f667b44351a2e8f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 20V, Positive-QTOF	splash10-0ap0-6945783000-ad889860130d059e1ce0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 40V, Positive-QTOF	splash10-066r-9322310000-5e62e0a71b2ab6b2ce15	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 10V, Positive-QTOF	splash10-052r-0012297000-402e22b371df2e74367b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 20V, Positive-QTOF	splash10-052r-1115494000-ea316740e2fe77f13c76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamoxinone 40V, Positive-QTOF	splash10-0a4l-9111200000-c314a0522ff655091a45	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015239

KNApSAcK ID

C00058008

Chemspider ID

35013398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75069303

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 Squamoxinone (HMDB0031893)

MOL for HMDB0031893 (Squamoxinone)

3D MOL for HMDB0031893 (Squamoxinone)

3D SDF for HMDB0031893 (Squamoxinone)

3D-SDF for HMDB0031893 (Squamoxinone)

PDB for HMDB0031893 (Squamoxinone)

3D PDB for HMDB0031893 (Squamoxinone)

SMILES for HMDB0031893 (Squamoxinone)

INCHI for HMDB0031893 (Squamoxinone)

Structure for HMDB0031893 (Squamoxinone)

3D Structure for HMDB0031893 (Squamoxinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra