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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:52:44 UTC

Update Date

2021-09-23 18:52:44 UTC

HMDB ID

HMDB0302580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Methylene-24-dihydroparkeol

Description

24-methylene-24-dihydroparkeol belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 24-methylene-24-dihydroparkeol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methylene-24-dihydroparkeol can be found in cucumber and muskmelon, which makes 24-methylene-24-dihydroparkeol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212342D          

 32 35  0  0  0  0            999 V2000
    0.9182   -3.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -4.8397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9182   -5.2522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6326   -4.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -4.0147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3471   -3.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -4.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905   -2.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7760   -2.7772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7760   -3.6022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6339   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7760   -4.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
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 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
 13 22  1  1  0  0  0
 24 32  2  0  0  0  0
M  END

HMDB0302580
     RDKit          3D
24-Methylene-24-dihydroparkeol
 84 87  0  0  0  0  0  0  0  0999 V2000
    5.7741    1.5998    1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    0.9216    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 84  1  0
M  END


  Mrv0541 02241212342D          

 32 35  0  0  0  0            999 V2000
    0.9182   -3.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
 13 22  1  1  0  0  0
 24 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302580

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25?,26?,27+,29-,30-,31+/m1/s1

> <INCHI_KEY>
BEEARZYDKRRUMX-LLQJXQHLSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.7541629351372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
8.095283112333334

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553793233935348

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806970839476678

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
138.2874

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302580
     RDKit          3D
24-Methylene-24-dihydroparkeol
 84 87  0  0  0  0  0  0  0  0999 V2000
    5.7741    1.5998    1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    0.9216    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.2211    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    0.0198   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0238   -1.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8266   -2.3049   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -1.3723   -0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8626   -1.8229    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.9808    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -1.4341    0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5882   -2.5856   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -0.8435    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.1723    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.0595    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    1.0961    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    0.7229    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    1.9029    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -0.4505    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    0.5078    0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8853    1.7331    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319   -0.2567   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.6621   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    0.4878   -0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6798    1.4869   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.0465   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    0.4148   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.0080   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.4660   -0.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8712    0.7453    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699    1.2977   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    1.9510   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    0.1431   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    2.4276    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    1.3530    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -0.3543    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -1.1672    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    0.0732   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.0558   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -0.8071   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -2.0659   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -2.9804   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -2.8485   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -2.3114   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -2.8138    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.1859    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -3.0891    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.5232    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -2.3089   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -2.8969   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -3.5240   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -1.7140    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.8837    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    0.0561    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    1.1695    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    1.9437    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    2.2107    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    1.7908    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    2.8524    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890    2.0062    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -1.3637    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -0.6980    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -0.1546    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0738   -0.0799    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    2.4913    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -1.1880   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805    0.3706   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -1.5961   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -0.8600   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    1.8961   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    1.0076   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    2.3095   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    1.0802   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.6495   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    0.9489   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    1.2704    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.4904   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.5980    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    2.0773    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371    2.3687   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851    2.8488   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702    1.2915   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8721    0.3705   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -0.0703   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579   -0.7727   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  1
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.714  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.380  -7.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.380  -9.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.714  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.048  -9.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.048  -7.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.381  -6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.381  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.715  -9.034   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.715  -7.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.715  -4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.381  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.382  -4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.049  -5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.049  -6.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.716  -6.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.716  -5.184   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.953  -9.804   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.048  -5.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.049  -3.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.716  -2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.382  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.050  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.383  -2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.717  -2.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.051  -2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.717  -4.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.049  -2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.944 -11.138   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.484 -11.138   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.049  -8.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.383  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   21   28   13                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   15                                                            
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0302580
HETATM    1  C1  UNL     1       5.774   1.600   1.725  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.852   0.922   0.581  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.903  -0.221   0.408  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.972   0.020  -0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.000  -1.024  -1.050  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.827  -2.305  -1.345  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.839  -1.372  -0.296  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.863  -1.823   1.110  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.376  -1.981   1.506  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.363  -1.434   0.361  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.588  -2.586  -0.632  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.696  -0.843   0.619  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.960  -0.172   1.895  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.780   1.060   1.842  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.844   1.096   0.789  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.205   0.723   1.347  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.700   1.903   2.209  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.180  -0.450   2.277  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.249   0.508   0.312  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.885   1.733   0.002  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.832  -0.257  -0.884  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.407  -0.662  -0.924  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.508   0.488  -0.521  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.680   1.487  -1.673  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.081   0.046  -0.520  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.257   0.415  -1.488  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.179   0.008  -1.606  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.630  -0.466  -0.276  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.871   0.745   0.569  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.870   1.298  -0.416  1.00  0.00           C  
HETATM   31  C30 UNL     1       6.346   1.951  -1.664  1.00  0.00           C  
HETATM   32  C31 UNL     1       7.809   0.143  -0.736  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.445   2.428   1.877  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.066   1.353   2.504  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.334  -0.354   1.318  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.481  -1.167   0.261  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.672   0.073  -1.652  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.583   1.056  -0.689  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.608  -0.807  -2.134  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.748  -2.066  -1.874  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.205  -2.980  -1.968  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.990  -2.848  -0.378  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.404  -2.311  -0.863  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.372  -2.814   1.175  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.311  -1.186   1.860  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.185  -3.089   1.579  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.211  -1.523   2.489  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.435  -2.309  -1.668  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.681  -2.897  -0.585  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.075  -3.524  -0.299  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.434  -1.714   0.557  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.496  -0.884   2.607  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.037   0.056   2.487  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.320   1.170   2.830  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.109   1.944   1.824  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.959   2.211   0.576  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.400   1.791   3.253  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.254   2.852   1.834  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.789   2.006   2.161  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.734  -1.364   1.906  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.266  -0.698   2.474  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.795  -0.155   3.295  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.074  -0.080   0.818  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.247   2.491   0.085  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.450  -1.188  -1.034  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.080   0.371  -1.790  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.226  -1.596  -0.413  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.154  -0.860  -2.010  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.720   1.896  -1.672  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.581   1.008  -2.664  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.965   2.309  -1.495  1.00  0.00           H  
HETATM   72  H40 UNL     1      -1.637   1.080  -2.296  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.378  -0.649  -2.463  1.00  0.00           H  
HETATM   74  H42 UNL     1       0.772   0.949  -1.829  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.125   1.270   0.715  1.00  0.00           H  
HETATM   76  H44 UNL     1       1.392   1.490  -0.110  1.00  0.00           H  
HETATM   77  H45 UNL     1       1.432   0.598   1.485  1.00  0.00           H  
HETATM   78  H46 UNL     1       7.562   2.077   0.048  1.00  0.00           H  
HETATM   79  H47 UNL     1       5.337   2.369  -1.563  1.00  0.00           H  
HETATM   80  H48 UNL     1       6.985   2.849  -1.953  1.00  0.00           H  
HETATM   81  H49 UNL     1       6.470   1.291  -2.576  1.00  0.00           H  
HETATM   82  H50 UNL     1       8.872   0.371  -0.527  1.00  0.00           H  
HETATM   83  H51 UNL     1       7.776  -0.070  -1.844  1.00  0.00           H  
HETATM   84  H52 UNL     1       7.558  -0.773  -0.167  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   30
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    7   39
CONECT    6   40   41   42
CONECT    7    8   28   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   12   28
CONECT   11   48   49   50
CONECT   12   13   25   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   23   56
CONECT   16   17   18   19
CONECT   17   57   58   59
CONECT   18   60   61   62
CONECT   19   20   21   63
CONECT   20   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   25
CONECT   24   69   70   71
CONECT   25   26   26
CONECT   26   27   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   82   83   84
END

HMDB0302580
     RDKit          3D
24-Methylene-24-dihydroparkeol
 84 87  0  0  0  0  0  0  0  0999 V2000
    5.7741    1.5998    1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    0.9216    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.2211    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    0.0198   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0238   -1.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8266   -2.3049   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -1.3723   -0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8626   -1.8229    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.9808    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -1.4341    0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5882   -2.5856   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -0.8435    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.1723    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.0595    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    1.0961    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    0.7229    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    1.9029    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -0.4505    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486    0.5078    0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8853    1.7331    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319   -0.2567   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.6621   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    0.4878   -0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6798    1.4869   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.0465   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    0.4148   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.0080   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.4660   -0.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8712    0.7453    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699    1.2977   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    1.9510   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    0.1431   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    2.4276    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    1.3530    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -0.3543    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -1.1672    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    0.0732   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.0558   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -0.8071   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -2.0659   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -2.9804   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -2.8485   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -2.3114   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -2.8138    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.1859    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -3.0891    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.5232    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -2.3089   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -2.8969   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -3.5240   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -1.7140    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.8837    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    0.0561    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    1.1695    2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    1.9437    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    2.2107    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    1.7908    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    2.8524    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890    2.0062    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -1.3637    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -0.6980    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -0.1546    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0738   -0.0799    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    2.4913    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -1.1880   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805    0.3706   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258   -1.5961   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -0.8600   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    1.8961   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    1.0076   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    2.3095   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    1.0802   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.6495   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    0.9489   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    1.2704    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.4904   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.5980    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    2.0773    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371    2.3687   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851    2.8488   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702    1.2915   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8721    0.3705   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -0.0703   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579   -0.7727   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  7  1  0
 28 10  1  0
 25 12  1  0
 23 15  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  1
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O

Average Molecular Weight

440.744

Monoisotopic Molecular Weight

440.401816286

IUPAC Name

(2S,5S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

Traditional Name

(2S,5S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25?,26?,27+,29-,30-,31+/m1/s1

InChI Key

BEEARZYDKRRUMX-LLQJXQHLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Triterpenoid
Ergosterol-skeleton
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302580)

Food

Gourd

Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.92	ALOGPS
logP	8.1	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.29 m³·mol⁻¹	ChemAxon
Polarizability	56.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	217.385	32859911
AllCCS	[M+H-H2O]+	215.608	32859911
AllCCS	[M+Na]+	219.485	32859911
AllCCS	[M+NH4]+	219.018	32859911
AllCCS	[M-H]-	215.944	32859911
AllCCS	[M+Na-2H]-	218.315	32859911
AllCCS	[M+HCOO]-	221.077	32859911
DeepCCS	[M-2H]-	245.49	30932474
DeepCCS	[M+Na]+	220.335	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	29.9121 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3937.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	943.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	353.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	371.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	767.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1285.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1330.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2292.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	810.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2487.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	907.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	668.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	830.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 10V, Positive-QTOF	splash10-006x-1003900000-2eb21fbcf1903913dcb6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 20V, Positive-QTOF	splash10-008l-6129400000-a0d858cd88c116e6cfa5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 40V, Positive-QTOF	splash10-015i-9267400000-b8d63c6f228a7e2a9a2b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 10V, Negative-QTOF	splash10-000i-0000900000-6fba3d5b7a65a61ddec9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 20V, Negative-QTOF	splash10-000i-0000900000-576a36449f5f18999051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 40V, Negative-QTOF	splash10-00di-2004900000-8eedceb2b4220e1289e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 10V, Negative-QTOF	splash10-000i-0000900000-6abf4200d93b5ca719d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 20V, Negative-QTOF	splash10-000i-0000900000-db189ebe84f56defc304	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 40V, Negative-QTOF	splash10-000i-0003900000-cae9bf8242aedc86e25a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 10V, Positive-QTOF	splash10-001i-9001100000-5d305d67231d8e846109	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 20V, Positive-QTOF	splash10-0a4i-9100000000-5bc3ea6432f2ee22d725	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-24-dihydroparkeol 40V, Positive-QTOF	splash10-05o0-9201000000-adb6286ef386c97d37de	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005263

KNApSAcK ID

Not Available

Chemspider ID

59696353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009909

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

Not Available

Showing metabocard for 24-Methylene-24-dihydroparkeol (HMDB0302580)

MOL for HMDB0302580 (24-Methylene-24-dihydroparkeol)

3D MOL for HMDB0302580 (24-Methylene-24-dihydroparkeol)

3D SDF for HMDB0302580 (24-Methylene-24-dihydroparkeol)

3D-SDF for HMDB0302580 (24-Methylene-24-dihydroparkeol)

PDB for HMDB0302580 (24-Methylene-24-dihydroparkeol)

3D PDB for HMDB0302580 (24-Methylene-24-dihydroparkeol)

SMILES for HMDB0302580 (24-Methylene-24-dihydroparkeol)

INCHI for HMDB0302580 (24-Methylene-24-dihydroparkeol)

Structure for HMDB0302580 (24-Methylene-24-dihydroparkeol)

3D Structure for HMDB0302580 (24-Methylene-24-dihydroparkeol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra