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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:10 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031886

Secondary Accession Numbers

HMDB31886

Metabolite Identification

Common Name

Rollidecin D

Description

Rollidecin D 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 Rollidecin D.

Structure

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


  Mrv0541 05061306122D          

 43 45  0  0  0  0            999 V2000
   -8.7035   19.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7163   18.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9890   18.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746   19.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5601   18.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   19.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312   18.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   19.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   18.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   18.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033   18.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   18.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   19.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178   18.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   18.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   18.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323   18.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   18.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   19.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467   18.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   18.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   18.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   19.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   19.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   18.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   17.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438   18.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757   18.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959   18.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902   18.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1612   18.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   18.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   19.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   18.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   18.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   18.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6764   19.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1612   19.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   20.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0633   19.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4834   19.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   18.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   19.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
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 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 29  2  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
 31 28  1  0  0  0  0
 32 21  1  0  0  0  0
 32 23  1  0  0  0  0
 33 22  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  1  0  0  0  0
 35 24  1  0  0  0  0
 36 26  1  0  0  0  0
 36 35  1  0  0  0  0
 37 30  1  0  0  0  0
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 40 37  2  0  0  0  0
 41 29  1  0  0  0  0
 41 37  1  0  0  0  0
 42 32  1  0  0  0  0
 42 35  1  0  0  0  0
 43 34  1  0  0  0  0
 43 36  1  0  0  0  0
M  END

HMDB0031886
     RDKit          3D
Rollidecin D
109111  0  0  0  0  0  0  0  0999 V2000
   12.8510   -2.6255    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428   -1.4178    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1729   -0.3262   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193   -0.6510   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832   -1.0945   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585   -0.3638   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    0.0157   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171    0.8466    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726    1.0731    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    1.7751    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.0799    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    2.7934    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.9947    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.8158    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    2.7268    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    3.1310    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    3.2849    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    2.2028   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.8988   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -0.2008   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.8202   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.0972   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -0.8370    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.1212    1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.2457    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -0.7980    1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -1.5625    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -2.6971    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6268   -2.5262    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2918   -2.2540    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7874   -2.1211    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3812   -1.0777    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9538    0.2247    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6110   -1.3815   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2273   -0.1780   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7113    0.4820   -2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6070    1.5805   -3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8170    2.8726   -2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6856    1.4828   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4467    1.1161   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    1.9490   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1426   -3.1496    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2305   -3.2875   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7242   -2.2800   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306122D          

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M  END
> <DATABASE_ID>
HMDB0031886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-13-16-19-22-33(39)34-25-26-36(43-34)35-24-23-32(42-35)21-18-15-12-10-11-14-17-20-31(38)28-30-27-29(2)41-37(30)40/h27,29,31-36,38-39H,3-26,28H2,1-2H3

> <INCHI_KEY>
KEMYLKFITCBCHA-UHFFFAOYSA-N

> <FORMULA>
C37H66O6

> <MOLECULAR_WEIGHT>
606.9163

> <EXACT_MASS>
606.485939844

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
77.83007202273572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
9.757095540333333

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903211827006263

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.109964202347783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
175.03509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031886
     RDKit          3D
Rollidecin D
109111  0  0  0  0  0  0  0  0999 V2000
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  -11.4444   -2.1506   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7824   -1.7063   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7419    0.2150   -3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8876    1.4954   -4.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1737    3.1209   -3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1561    2.7546   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5475    3.6605   -2.5849 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
 20 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 22 42  1  0
 18 43  1  0
 43 15  1  0
 42 19  1  0
 40 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 36105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 38109  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     -16.247  36.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.470  34.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.913  35.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.579  36.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.246  35.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.912  36.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.578  35.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.245  36.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.911  35.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.166  33.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.499  34.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.832  34.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.577  36.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.833  33.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.498  33.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.243  35.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.167  34.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.165  34.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.910  36.084   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.501  33.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.831  33.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.576  35.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.337  35.970   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.830  36.291   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.252  33.783   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.759  33.462   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.908  33.813   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.168  33.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.939  34.957   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.502  34.439   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.834  34.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.497  34.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.242  36.084   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.091  35.314   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.060  34.957   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.529  34.796   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.663  35.970   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.834  35.979   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.242  37.624   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      22.518  37.001   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      25.169  36.291   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.091  33.813   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.498  35.941   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   29                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   15                                                       
CONECT   13    9   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   31                                                       
CONECT   21   18   32                                                       
CONECT   22   19   33                                                       
CONECT   23   24   32                                                       
CONECT   24   23   35                                                       
CONECT   25   26   34                                                       
CONECT   26   25   36                                                       
CONECT   27   29   30                                                       
CONECT   28   30   31                                                       
CONECT   29    2   27   41                                                  
CONECT   30   27   28   37                                                  
CONECT   31   20   28   38                                                  
CONECT   32   21   23   42                                                  
CONECT   33   22   34   39                                                  
CONECT   34   25   33   43                                                  
CONECT   35   24   36   42                                                  
CONECT   36   26   35   43                                                  
CONECT   37   30   40   41                                                  
CONECT   38   31                                                            
CONECT   39   33                                                            
CONECT   40   37                                                            
CONECT   41   29   37                                                       
CONECT   42   32   35                                                       
CONECT   43   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0031886
HETATM    1  C1  UNL     1      12.851  -2.625   0.368  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.043  -1.418   0.790  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.173  -0.326  -0.233  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.719  -0.651  -1.587  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.383  -1.094  -1.926  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.159  -0.364  -1.740  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.469   0.016  -0.524  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.017   0.847   0.538  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.973   1.073   1.635  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.785   1.775   1.065  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.757   2.080   2.162  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.562   2.793   1.593  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.828   1.995   0.537  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.410   0.816   1.175  1.00  0.00           O  
HETATM   15  C14 UNL     1       2.624   2.727   0.019  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.675   3.131   1.121  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.388   3.285   0.301  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.584   2.203  -0.722  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.087   0.899  -0.267  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.100  -0.201  -1.246  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.267  -0.820  -1.362  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.075  -0.097  -0.344  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.157  -0.837   0.976  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.957  -0.121   2.000  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.342   0.246   1.785  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.382  -0.798   1.568  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.252  -1.562   0.316  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.164  -2.697   0.070  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.627  -2.526   0.069  1.00  0.00           C  
HETATM   30  C29 UNL     1      -8.292  -2.254   1.353  1.00  0.00           C  
HETATM   31  C30 UNL     1      -9.787  -2.121   1.327  1.00  0.00           C  
HETATM   32  C31 UNL     1     -10.381  -1.078   0.478  1.00  0.00           C  
HETATM   33  O2  UNL     1      -9.954   0.225   0.752  1.00  0.00           O  
HETATM   34  C32 UNL     1     -10.611  -1.382  -0.963  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.227  -0.178  -1.652  1.00  0.00           C  
HETATM   36  C34 UNL     1     -10.711   0.482  -2.654  1.00  0.00           C  
HETATM   37  C35 UNL     1     -11.607   1.581  -3.040  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.817   2.873  -2.828  1.00  0.00           C  
HETATM   39  O3  UNL     1     -12.686   1.483  -2.172  1.00  0.00           O  
HETATM   40  C37 UNL     1     -12.497   0.431  -1.309  1.00  0.00           C  
HETATM   41  O4  UNL     1     -13.284   0.051  -0.377  1.00  0.00           O  
HETATM   42  O5  UNL     1      -1.447   1.116  -0.093  1.00  0.00           O  
HETATM   43  O6  UNL     1       1.928   1.949  -0.865  1.00  0.00           O  
HETATM   44  H1  UNL     1      13.143  -3.150   1.315  1.00  0.00           H  
HETATM   45  H2  UNL     1      12.231  -3.288  -0.279  1.00  0.00           H  
HETATM   46  H3  UNL     1      13.724  -2.280  -0.188  1.00  0.00           H  
HETATM   47  H4  UNL     1      12.446  -1.016   1.754  1.00  0.00           H  
HETATM   48  H5  UNL     1      11.001  -1.758   0.934  1.00  0.00           H  
HETATM   49  H6  UNL     1      13.342  -0.229  -0.346  1.00  0.00           H  
HETATM   50  H7  UNL     1      11.813   0.635   0.117  1.00  0.00           H  
HETATM   51  H8  UNL     1      11.905   0.322  -2.197  1.00  0.00           H  
HETATM   52  H9  UNL     1      12.497  -1.323  -2.127  1.00  0.00           H  
HETATM   53  H10 UNL     1      10.196  -2.176  -1.537  1.00  0.00           H  
HETATM   54  H11 UNL     1      10.418  -1.370  -3.069  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.312  -0.865  -2.398  1.00  0.00           H  
HETATM   56  H13 UNL     1       9.228   0.622  -2.393  1.00  0.00           H  
HETATM   57  H14 UNL     1       8.005  -0.939  -0.074  1.00  0.00           H  
HETATM   58  H15 UNL     1       7.529   0.596  -0.909  1.00  0.00           H  
HETATM   59  H16 UNL     1       9.848   0.356   1.125  1.00  0.00           H  
HETATM   60  H17 UNL     1       9.293   1.849   0.179  1.00  0.00           H  
HETATM   61  H18 UNL     1       8.447   1.689   2.426  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.704   0.060   2.031  1.00  0.00           H  
HETATM   63  H20 UNL     1       7.098   2.742   0.653  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.276   1.100   0.339  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.185   2.647   2.986  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.452   1.076   2.565  1.00  0.00           H  
HETATM   67  H24 UNL     1       3.899   3.038   2.446  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.912   3.776   1.195  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.459   1.697  -0.313  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.734   0.323   0.644  1.00  0.00           H  
HETATM   71  H28 UNL     1       2.899   3.669  -0.514  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.558   2.356   1.886  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.944   4.132   1.547  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.418   4.265  -0.196  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.503   3.127   0.939  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.081   2.497  -1.653  1.00  0.00           H  
HETATM   77  H34 UNL     1       0.324   0.570   0.711  1.00  0.00           H  
HETATM   78  H35 UNL     1       0.464   0.204  -2.214  1.00  0.00           H  
HETATM   79  H36 UNL     1       0.815  -0.985  -0.872  1.00  0.00           H  
HETATM   80  H37 UNL     1      -1.248  -1.920  -1.216  1.00  0.00           H  
HETATM   81  H38 UNL     1      -1.670  -0.550  -2.370  1.00  0.00           H  
HETATM   82  H39 UNL     1      -3.102   0.030  -0.723  1.00  0.00           H  
HETATM   83  H40 UNL     1      -1.058  -0.748   1.434  1.00  0.00           H  
HETATM   84  H41 UNL     1      -2.234  -1.909   0.898  1.00  0.00           H  
HETATM   85  H42 UNL     1      -2.403   0.876   2.238  1.00  0.00           H  
HETATM   86  H43 UNL     1      -2.840  -0.647   3.016  1.00  0.00           H  
HETATM   87  H44 UNL     1      -4.348   0.959   0.873  1.00  0.00           H  
HETATM   88  H45 UNL     1      -4.674   0.976   2.594  1.00  0.00           H  
HETATM   89  H46 UNL     1      -6.391  -0.192   1.524  1.00  0.00           H  
HETATM   90  H47 UNL     1      -5.535  -1.452   2.449  1.00  0.00           H  
HETATM   91  H48 UNL     1      -4.205  -1.960   0.164  1.00  0.00           H  
HETATM   92  H49 UNL     1      -5.308  -0.820  -0.568  1.00  0.00           H  
HETATM   93  H50 UNL     1      -5.906  -3.150  -0.950  1.00  0.00           H  
HETATM   94  H51 UNL     1      -5.854  -3.550   0.777  1.00  0.00           H  
HETATM   95  H52 UNL     1      -8.072  -3.383  -0.492  1.00  0.00           H  
HETATM   96  H53 UNL     1      -7.786  -1.574  -0.576  1.00  0.00           H  
HETATM   97  H54 UNL     1      -8.141  -3.234   1.975  1.00  0.00           H  
HETATM   98  H55 UNL     1      -7.882  -1.505   2.005  1.00  0.00           H  
HETATM   99  H56 UNL     1     -10.260  -3.100   1.081  1.00  0.00           H  
HETATM  100  H57 UNL     1     -10.084  -1.899   2.396  1.00  0.00           H  
HETATM  101  H58 UNL     1     -11.490  -1.009   0.890  1.00  0.00           H  
HETATM  102  H59 UNL     1      -9.694   0.733  -0.037  1.00  0.00           H  
HETATM  103  H60 UNL     1     -11.444  -2.151  -1.005  1.00  0.00           H  
HETATM  104  H61 UNL     1      -9.782  -1.706  -1.566  1.00  0.00           H  
HETATM  105  H62 UNL     1      -9.742   0.215  -3.110  1.00  0.00           H  
HETATM  106  H63 UNL     1     -11.888   1.495  -4.112  1.00  0.00           H  
HETATM  107  H64 UNL     1     -10.174   3.121  -3.671  1.00  0.00           H  
HETATM  108  H65 UNL     1     -10.156   2.755  -1.939  1.00  0.00           H  
HETATM  109  H66 UNL     1     -11.547   3.660  -2.585  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   15   69
CONECT   14   70
CONECT   15   16   43   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   43   76
CONECT   19   20   42   77
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   42   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33   34  101
CONECT   33  102
CONECT   34   35  103  104
CONECT   35   36   36   40
CONECT   36   37  105
CONECT   37   38   39  106
CONECT   38  107  108  109
CONECT   39   40
CONECT   40   41   41
END

HMDB0031886
     RDKit          3D
Rollidecin D
109111  0  0  0  0  0  0  0  0999 V2000
   12.8510   -2.6255    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428   -1.4178    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1729   -0.3262   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193   -0.6510   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832   -1.0945   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585   -0.3638   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    0.0157   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171    0.8466    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726    1.0731    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    1.7751    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.0799    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    2.7934    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.9947    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.8158    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    2.7268    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    3.1310    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    3.2849    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1002   -0.2008   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6070    1.5805   -3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4974    0.4307   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2839    0.0509   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9281    1.9490   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0006   -1.7581    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   -0.2289   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1851    2.6472    2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    1.0764    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    3.0382    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4591    1.6969   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8995    3.6691   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4178    4.2647   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4444   -2.1506   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7824   -1.7063   -1.5662 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

C₃₇H₆₆O₆

Average Molecular Weight

606.9163

Monoisotopic Molecular Weight

606.485939844

IUPAC Name

3-(2-hydroxy-11-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(2-hydroxy-11-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-5H-furan-2-one

CAS Registry Number

200703-17-9

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1

InChI Identifier

InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-13-16-19-22-33(39)34-25-26-36(43-34)35-24-23-32(42-35)21-18-15-12-10-11-14-17-20-31(38)28-30-27-29(2)41-37(30)40/h27,29,31-36,38-39H,3-26,28H2,1-2H3

InChI Key

KEMYLKFITCBCHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031886)
Cell membrane (HMDB: HMDB0031886)

Biofluid or Excreta

Urine (HMDB: HMDB0031886)

Cellular substructure

Extracellular (HMDB: HMDB0031886)
Membrane (HMDB: HMDB0031886)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031886)

Source

Endogenous

Endogenous (HMDB: HMDB0031886)

Plant

Plant (HMDB: HMDB0031886)

Animal

Animal (HMDB: HMDB0031886)

Exogenous

Food

Food (HMDB: HMDB0031886)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031886)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031886)

Cellular process

Cell signaling (HMDB: HMDB0031886)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031886)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031886)

Nutrient

Nutrient (HMDB: HMDB0031886)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031886)

Emulsifier (HMDB: HMDB0031886)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	41 - 42 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.4e-05 g/L	ALOGPS
logP	8.37	ALOGPS
logP	9.76	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	175.04 m³·mol⁻¹	ChemAxon
Polarizability	77.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	251.765	31661259
DarkChem	[M-H]-	245.743	31661259
DeepCCS	[M+H]+	253.399	30932474
DeepCCS	[M-H]-	251.041	30932474
DeepCCS	[M-2H]-	284.878	30932474
DeepCCS	[M+Na]+	260.239	30932474
AllCCS	[M+H]+	272.8	32859911
AllCCS	[M+H-H2O]+	271.7	32859911
AllCCS	[M+NH4]+	273.7	32859911
AllCCS	[M+Na]+	274.0	32859911
AllCCS	[M-H]-	239.6	32859911
AllCCS	[M+Na-2H]-	244.4	32859911
AllCCS	[M+HCOO]-	249.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rollidecin D	CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1	4820.4	Standard polar	33892256
Rollidecin D	CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1	4371.3	Standard non polar	33892256
Rollidecin D	CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1	4575.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rollidecin D,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4624.0	Semi standard non polar	33892256
Rollidecin D,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C2CCC(CCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4628.7	Semi standard non polar	33892256
Rollidecin D,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(CCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4548.8	Semi standard non polar	33892256
Rollidecin D,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4843.0	Semi standard non polar	33892256
Rollidecin D,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C2CCC(CCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4845.3	Semi standard non polar	33892256
Rollidecin D,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(CCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5005.4	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 - Rollidecin D GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1329410000-98d9b533079fd8e92084	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollidecin D GC-MS (1 TMS) - 70eV, Positive	splash10-08mu-8119854000-f738bc9f2a600cfffb5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollidecin D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollidecin D GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollidecin D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollidecin D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollidecin D GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rollidecin D GC-MS ("Rollidecin D,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Rollidecin D 10V, Positive-QTOF	splash10-052r-1112194000-8673838efa3e1dec3ce8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 20V, Positive-QTOF	splash10-00ko-2901750000-b4be1821056528389a89	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 40V, Positive-QTOF	splash10-014i-8944230000-0f92ae91b642b1c079a9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 10V, Negative-QTOF	splash10-0a4i-1100169000-de92bdee8a362c7900a3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 20V, Negative-QTOF	splash10-0002-9310241000-9df6ed1dda01a0427940	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 40V, Negative-QTOF	splash10-00ko-6369160000-bb631c7e0e3a0ff58b71	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 10V, Negative-QTOF	splash10-0a4i-2201009000-713ace7ba52648818d1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 20V, Negative-QTOF	splash10-0bt9-4644759000-44794559ac12af064c23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 40V, Negative-QTOF	splash10-0a4j-9163321000-e60e871e264135117e8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 10V, Positive-QTOF	splash10-05br-3211693000-5f82014563c4c5982cb3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 20V, Positive-QTOF	splash10-07p0-6100391000-296b391b64d93ea29fd5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rollidecin D 40V, Positive-QTOF	splash10-0006-9001100000-7e7c262f8c68562b741f	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

FDB008571

KNApSAcK ID

C00057224

Chemspider ID

35013394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85105044

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 Rollidecin D (HMDB0031886)

MOL for HMDB0031886 (Rollidecin D)

3D MOL for HMDB0031886 (Rollidecin D)

3D SDF for HMDB0031886 (Rollidecin D)

3D-SDF for HMDB0031886 (Rollidecin D)

PDB for HMDB0031886 (Rollidecin D)

3D PDB for HMDB0031886 (Rollidecin D)

SMILES for HMDB0031886 (Rollidecin D)

INCHI for HMDB0031886 (Rollidecin D)

Structure for HMDB0031886 (Rollidecin D)

3D Structure for HMDB0031886 (Rollidecin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra