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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:44 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041213

Secondary Accession Numbers

HMDB41213

Metabolite Identification

Common Name

Reticulacinone

Description

Reticulacinone 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 Reticulacinone.

Structure

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


  Mrv0541 05061312282D          

 42 43  0  0  0  0            999 V2000
   16.7857   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2941   -4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736   -4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1380   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1615   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0041213
     RDKit          3D
Reticulacinone
104105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061312282D          

 42 43  0  0  0  0            999 V2000
   16.7857   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6296   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2941   -4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736   -4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1380   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1615   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6699   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -1.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069    0.0769    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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 24 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30 19  1  0  0  0  0
 30 26  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  1  0  0  0  0
 34 24  1  0  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  2  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 35  2  0  0  0  0
 41 27  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041213

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-16-21-31(38)33-23-24-34(42-33)32(39)22-17-20-29(36)18-14-12-13-15-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3

> <INCHI_KEY>
VYMYUDBNVNOBII-UHFFFAOYSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.8626

> <EXACT_MASS>
594.449554338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.63221544786623

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
7.913755439666667

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.37980992163951

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.851356527418176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871837985

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
168.3151

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041213
     RDKit          3D
Reticulacinone
104105  0  0  0  0  0  0  0  0999 V2000
   11.3986    2.9122   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359    2.7190    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4132    1.3747    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2079    0.8308    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369    0.6791    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    0.0777    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989   -1.2485    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638   -2.0200    2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -2.5343    1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -1.6054    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -2.5233    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.5846    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.4798   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -3.3982   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -1.7294   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -0.9156   -2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.2174   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.2246   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    0.2584   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    1.3480   -1.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.9909   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -1.2104   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.3002   -2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    1.0246   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    1.0354   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    2.2048   -2.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    2.4742   -2.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    2.7690   -1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0389    1.7391   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5401    0.4822   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8525   -0.6216   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8674   -0.5416    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1237   -0.2246   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922    0.2689    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8908    0.1232    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9607   -0.6106    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8434   -0.4066    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1557    0.1457    2.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2085    0.5472    4.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0080    0.8761    3.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1625    1.7114    4.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -0.8465   -0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9350    3.4647   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5214    3.5337   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1140    1.9587   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3635    3.0823   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0399    3.4951    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    1.3778    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7981    0.6611   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696   -0.1367    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    1.5001    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902    0.0314   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    1.6507    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6453    0.8196    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115    0.1713    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0305   -1.1116    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368   -1.8666    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -1.3957    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6471   -2.9191    3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438   -3.3405    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -3.1259    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -0.8937    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -1.1297    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -3.0600    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -3.1595    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848   -0.9000    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.9711   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -3.0696    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -4.2976   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.5160   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.5082   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.4897   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    0.0681   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.1662   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    1.2050   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 42  1  0
 42 15  1  0
 40 35  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 36100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 38104  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      31.333 -10.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.548   1.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.707  -9.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.175  -9.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.549  -8.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.017  -7.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.391  -6.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.860  -6.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.233  -4.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.701  -4.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.075  -3.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.422   1.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.755   1.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.544  -3.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.091   2.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.090   1.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.757   1.675   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.917  -1.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.425   1.675   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.529   1.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.499   2.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.986   2.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.017   1.157   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.423   2.445   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.386  -1.583   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.758   2.445   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.759  -0.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.092   1.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.740   0.144   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.423   3.985   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.088   0.135   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.480  -2.829   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.758   3.985   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.596  -0.887   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.247  -0.177   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.253   0.144   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   27                                                            
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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   16                                                       
CONECT   12   13   14                                                       
CONECT   13   12   15                                                       
CONECT   14   12   18                                                       
CONECT   15   13   19                                                       
CONECT   16   11   21                                                       
CONECT   17   20   22                                                       
CONECT   18   14   29                                                       
CONECT   19   15   30                                                       
CONECT   20   17   29                                                       
CONECT   21   16   31                                                       
CONECT   22   17   32                                                       
CONECT   23   24   33                                                       
CONECT   24   23   34                                                       
CONECT   25   27   28                                                       
CONECT   26   28   30                                                       
CONECT   27    2   25   41                                                  
CONECT   28   25   26   35                                                  
CONECT   29   18   20   36                                                  
CONECT   30   19   26   37                                                  
CONECT   31   21   33   38                                                  
CONECT   32   22   34   39                                                  
CONECT   33   23   31   42                                                  
CONECT   34   24   32   42                                                  
CONECT   35   28   40   41                                                  
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   35                                                            
CONECT   41   27   35                                                       
CONECT   42   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0041213
HETATM    1  C1  UNL     1      11.399   2.912  -0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.336   2.719   0.198  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.413   1.375   0.788  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.208   0.831   1.450  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.037   0.679   0.582  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.854   0.078   1.371  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.199  -1.248   1.913  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.164  -2.020   2.637  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.973  -2.534   1.979  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.021  -1.605   1.343  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.877  -2.523   0.807  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.893  -1.585   0.127  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.804  -2.480  -0.432  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.377  -3.398  -1.348  1.00  0.00           O  
HETATM   15  C14 UNL     1       1.698  -1.729  -1.120  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.206  -0.916  -2.286  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.213   0.217  -2.352  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.640   0.225  -0.986  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.903   0.258  -0.988  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.268   1.348  -1.800  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.464  -0.991  -1.509  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.914  -1.210  -1.589  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.786  -0.300  -2.377  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.946   1.025  -1.740  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.831   1.035  -0.509  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.215   2.205  -2.563  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.606   2.474  -2.937  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.650   2.769  -1.950  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.039   1.739  -0.943  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.540   0.482  -1.566  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.853  -0.622  -0.660  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.867  -0.542   0.384  1.00  0.00           C  
HETATM   33  O4  UNL     1     -10.124  -0.225  -0.212  1.00  0.00           O  
HETATM   34  C30 UNL     1      -8.692   0.269   1.594  1.00  0.00           C  
HETATM   35  C31 UNL     1      -9.891   0.123   2.510  1.00  0.00           C  
HETATM   36  C32 UNL     1     -10.961  -0.611   2.384  1.00  0.00           C  
HETATM   37  C33 UNL     1     -11.843  -0.407   3.547  1.00  0.00           C  
HETATM   38  C34 UNL     1     -13.156   0.146   2.995  1.00  0.00           C  
HETATM   39  O5  UNL     1     -11.209   0.547   4.342  1.00  0.00           O  
HETATM   40  C35 UNL     1     -10.008   0.876   3.744  1.00  0.00           C  
HETATM   41  O6  UNL     1      -9.163   1.711   4.224  1.00  0.00           O  
HETATM   42  O7  UNL     1       1.078  -0.846  -0.289  1.00  0.00           O  
HETATM   43  H1  UNL     1      11.935   3.465  -1.795  1.00  0.00           H  
HETATM   44  H2  UNL     1      10.521   3.534  -0.680  1.00  0.00           H  
HETATM   45  H3  UNL     1      11.114   1.959  -1.429  1.00  0.00           H  
HETATM   46  H4  UNL     1      13.364   3.082  -0.136  1.00  0.00           H  
HETATM   47  H5  UNL     1      12.040   3.495   0.984  1.00  0.00           H  
HETATM   48  H6  UNL     1      13.256   1.378   1.553  1.00  0.00           H  
HETATM   49  H7  UNL     1      12.798   0.661  -0.019  1.00  0.00           H  
HETATM   50  H8  UNL     1      11.470  -0.137   1.999  1.00  0.00           H  
HETATM   51  H9  UNL     1      10.903   1.500   2.317  1.00  0.00           H  
HETATM   52  H10 UNL     1      10.190   0.031  -0.302  1.00  0.00           H  
HETATM   53  H11 UNL     1       9.610   1.651   0.218  1.00  0.00           H  
HETATM   54  H12 UNL     1       8.645   0.820   2.201  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.011   0.171   0.700  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.031  -1.112   2.699  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.737  -1.867   1.138  1.00  0.00           H  
HETATM   58  H16 UNL     1       7.845  -1.396   3.529  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.647  -2.919   3.174  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.244  -3.341   1.209  1.00  0.00           H  
HETATM   61  H19 UNL     1       6.367  -3.126   2.751  1.00  0.00           H  
HETATM   62  H20 UNL     1       5.559  -0.894   2.033  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.361  -1.130   0.393  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.388  -3.060   1.619  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.340  -3.160   0.029  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.485  -0.900   0.908  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.399  -0.971  -0.619  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.385  -3.070   0.386  1.00  0.00           H  
HETATM   69  H27 UNL     1       2.939  -4.298  -1.232  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.049  -2.516  -1.573  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.220  -1.508  -3.229  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.198  -0.490  -2.160  1.00  0.00           H  
HETATM   73  H31 UNL     1       0.433   0.068  -3.142  1.00  0.00           H  
HETATM   74  H32 UNL     1       1.751   1.166  -2.610  1.00  0.00           H  
HETATM   75  H33 UNL     1       0.944   1.205  -0.514  1.00  0.00           H  
HETATM   76  H34 UNL     1      -1.226   0.468   0.046  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.318   2.146  -1.207  1.00  0.00           H  
HETATM   78  H36 UNL     1      -1.052  -1.172  -2.572  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.041  -1.883  -0.885  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.354  -1.224  -0.521  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.134  -2.305  -1.894  1.00  0.00           H  
HETATM   82  H40 UNL     1      -4.754  -0.810  -2.611  1.00  0.00           H  
HETATM   83  H41 UNL     1      -3.274  -0.160  -3.398  1.00  0.00           H  
HETATM   84  H42 UNL     1      -3.567   2.114  -3.514  1.00  0.00           H  
HETATM   85  H43 UNL     1      -3.770   3.119  -2.024  1.00  0.00           H  
HETATM   86  H44 UNL     1      -5.554   3.299  -3.737  1.00  0.00           H  
HETATM   87  H45 UNL     1      -5.987   1.601  -3.600  1.00  0.00           H  
HETATM   88  H46 UNL     1      -6.310   3.672  -1.353  1.00  0.00           H  
HETATM   89  H47 UNL     1      -7.582   3.127  -2.489  1.00  0.00           H  
HETATM   90  H48 UNL     1      -6.347   1.564  -0.153  1.00  0.00           H  
HETATM   91  H49 UNL     1      -7.949   2.266  -0.420  1.00  0.00           H  
HETATM   92  H50 UNL     1      -6.775   0.181  -2.331  1.00  0.00           H  
HETATM   93  H51 UNL     1      -8.437   0.728  -2.244  1.00  0.00           H  
HETATM   94  H52 UNL     1      -6.889  -1.010  -0.158  1.00  0.00           H  
HETATM   95  H53 UNL     1      -8.098  -1.545  -1.319  1.00  0.00           H  
HETATM   96  H54 UNL     1      -9.084  -1.632   0.734  1.00  0.00           H  
HETATM   97  H55 UNL     1     -10.065  -0.469  -1.160  1.00  0.00           H  
HETATM   98  H56 UNL     1      -7.835  -0.029   2.245  1.00  0.00           H  
HETATM   99  H57 UNL     1      -8.614   1.348   1.443  1.00  0.00           H  
HETATM  100  H58 UNL     1     -11.156  -1.288   1.523  1.00  0.00           H  
HETATM  101  H59 UNL     1     -12.032  -1.364   4.099  1.00  0.00           H  
HETATM  102  H60 UNL     1     -13.675  -0.680   2.440  1.00  0.00           H  
HETATM  103  H61 UNL     1     -13.827   0.484   3.792  1.00  0.00           H  
HETATM  104  H62 UNL     1     -12.934   0.910   2.223  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   15   68
CONECT   14   69
CONECT   15   16   42   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   42   75
CONECT   19   20   21   76
CONECT   20   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   82   83
CONECT   24   25   25   26
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   34   96
CONECT   33   97
CONECT   34   35   98   99
CONECT   35   36   36   40
CONECT   36   37  100
CONECT   37   38   39  101
CONECT   38  102  103  104
CONECT   39   40
CONECT   40   41   41
END

HMDB0041213
     RDKit          3D
Reticulacinone
104105  0  0  0  0  0  0  0  0999 V2000
   11.3986    2.9122   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359    2.7190    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4132    1.3747    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2079    0.8308    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369    0.6791    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    0.0777    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989   -1.2485    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638   -2.0200    2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -2.5343    1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -1.6054    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -2.5233    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.5846    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.4798   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -3.3982   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -1.7294   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -0.9156   -2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.2174   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.2246   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    0.2584   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4641   -0.9909   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -1.2104   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5401    0.4822   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8525   -0.6216   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8674   -0.5416    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1237   -0.2246   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922    0.2689    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8908    0.1232    2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9607   -0.6106    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7981    0.6611   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696   -0.1367    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    1.5001    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902    0.0314   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    1.6507    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8454   -1.3957    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6471   -2.9191    3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438   -3.3405    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9388   -4.2976   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9869    1.6015   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099    3.6719   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5816    3.1270   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4367    0.7278   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0984   -1.5455   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0836   -1.6321    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0648   -0.4692   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9340    0.9098    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₇

Average Molecular Weight

594.8626

Monoisotopic Molecular Weight

594.449554338

IUPAC Name

3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl}-5-methyl-5H-furan-2-one

CAS Registry Number

155709-42-5

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(=O)CCCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-16-21-31(38)33-23-24-34(42-33)32(39)22-17-20-29(36)18-14-12-13-15-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3

InChI Key

VYMYUDBNVNOBII-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.00022 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	6.52	ALOGPS
logP	7.91	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.7	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	26	ChemAxon
Refractivity	168.32 m³·mol⁻¹	ChemAxon
Polarizability	73.63 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]+	248.54	31661259
DarkChem	[M-H]-	244.674	31661259
DeepCCS	[M+H]+	252.951	30932474
DeepCCS	[M-H]-	250.593	30932474
DeepCCS	[M-2H]-	283.487	30932474
DeepCCS	[M+Na]+	259.044	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Reticulacinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(=O)CCCCCCC(O)CC1=CC(C)OC1=O	4672.5	Standard polar	33892256
Reticulacinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(=O)CCCCCCC(O)CC1=CC(C)OC1=O	4122.5	Standard non polar	33892256
Reticulacinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(=O)CCCCCCC(O)CC1=CC(C)OC1=O	4537.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Reticulacinone,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCC(=O)CCCCCCC(O)CC2=CC(C)OC2=O)O1	4630.9	Semi standard non polar	33892256
Reticulacinone,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCCC(=O)CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4637.1	Semi standard non polar	33892256
Reticulacinone,1TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(=O)CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4646.7	Semi standard non polar	33892256
Reticulacinone,1TMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(=CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4743.2	Semi standard non polar	33892256
Reticulacinone,1TMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC=C(CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4732.5	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCC(=O)CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4582.9	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCC(=O)CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4564.8	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCC(=CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4674.9	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC=C(CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4659.3	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCCC(=O)CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4570.6	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCC(=CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4679.1	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #7	CCCCCCCCCCCCC(O)C1CCC(C(CCC=C(CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4673.0	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(=CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4675.4	Semi standard non polar	33892256
Reticulacinone,2TMS,isomer #9	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC=C(CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4665.0	Semi standard non polar	33892256
Reticulacinone,3TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCC(=O)CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4512.5	Semi standard non polar	33892256
Reticulacinone,3TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCC(=CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4606.5	Semi standard non polar	33892256
Reticulacinone,3TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC=C(CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4609.0	Semi standard non polar	33892256
Reticulacinone,3TMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCC(=CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4591.0	Semi standard non polar	33892256
Reticulacinone,3TMS,isomer #5	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC=C(CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4578.6	Semi standard non polar	33892256
Reticulacinone,3TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCC(=CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4595.8	Semi standard non polar	33892256
Reticulacinone,3TMS,isomer #7	CCCCCCCCCCCCC(O)C1CCC(C(CCC=C(CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4594.3	Semi standard non polar	33892256
Reticulacinone,4TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCC(=CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4529.4	Semi standard non polar	33892256
Reticulacinone,4TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCC(=CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4349.2	Standard non polar	33892256
Reticulacinone,4TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC=C(CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4522.7	Semi standard non polar	33892256
Reticulacinone,4TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC=C(CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4353.5	Standard non polar	33892256
Reticulacinone,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCC(=O)CCCCCCC(O)CC2=CC(C)OC2=O)O1	4865.0	Semi standard non polar	33892256
Reticulacinone,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCCC(=O)CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4871.2	Semi standard non polar	33892256
Reticulacinone,1TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(=O)CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4887.1	Semi standard non polar	33892256
Reticulacinone,1TBDMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(=CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4964.9	Semi standard non polar	33892256
Reticulacinone,1TBDMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC=C(CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4956.9	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCCC(=O)CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5060.9	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCC(=O)CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5050.5	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCC(=CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5122.2	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC=C(CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5109.0	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCCC(=O)CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5054.9	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCCC(=CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5126.9	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #7	CCCCCCCCCCCCC(O)C1CCC(C(CCC=C(CCCCCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5120.0	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(=CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5139.1	Semi standard non polar	33892256
Reticulacinone,2TBDMS,isomer #9	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC=C(CCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5128.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fte-3589330000-d1579dd85cde4ea815f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (1 TMS) - 70eV, Positive	splash10-0fdn-7149324000-f6c3a08a7b6dcb6511d6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS ("Reticulacinone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulacinone GC-MS (TBDMS_1_2) - 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 - Reticulacinone 10V, Positive-QTOF	splash10-004j-0001090000-dec239c70bd5f8a9bed2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 20V, Positive-QTOF	splash10-05r0-1941440000-01fc7e929105fa9a58b9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 40V, Positive-QTOF	splash10-0aor-5964230000-6d6f6237621a95e45e55	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 10V, Negative-QTOF	splash10-0006-0000090000-0633f7b759fa9058401d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 20V, Negative-QTOF	splash10-0002-9322150000-8a7ace76277dc3f8a522	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 40V, Negative-QTOF	splash10-006w-4395320000-82611e026b0a4345bb0b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 10V, Positive-QTOF	splash10-0a6r-0001190000-a8f5a47eb6a11948bf86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 20V, Positive-QTOF	splash10-0a6r-1002190000-d5ac82fcaaea5ca59a35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 40V, Positive-QTOF	splash10-0k9g-9501000000-15295195182b0df7b6ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 10V, Negative-QTOF	splash10-0006-2101090000-c3a6a1f9204d8a7de8be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 20V, Negative-QTOF	splash10-0007-1352490000-08b95f137a0f997e95c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulacinone 40V, Negative-QTOF	splash10-014i-9544030000-4418c98ae7b3c7a3a808	2021-09-24	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

FDB021112

KNApSAcK ID

C00044291

Chemspider ID

35015129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78385440

PDB ID

Not Available

ChEBI ID

171856

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890551

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 Reticulacinone (HMDB0041213)

MOL for HMDB0041213 (Reticulacinone)

3D MOL for HMDB0041213 (Reticulacinone)

3D SDF for HMDB0041213 (Reticulacinone)

3D-SDF for HMDB0041213 (Reticulacinone)

PDB for HMDB0041213 (Reticulacinone)

3D PDB for HMDB0041213 (Reticulacinone)

SMILES for HMDB0041213 (Reticulacinone)

INCHI for HMDB0041213 (Reticulacinone)

Structure for HMDB0041213 (Reticulacinone)

3D Structure for HMDB0041213 (Reticulacinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra