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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:59:49 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040455

Secondary Accession Numbers

HMDB40455

Metabolite Identification

Common Name

Lucidadiol

Description

Gibberellin A37 glucosyl ester belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Gibberellin A37 glucosyl ester is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241208342D          

 33 36  0  0  0  0            999 V2000
   -2.5573   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3424    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7008    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0040455
     RDKit          3D
Lucidadiol
 81 84  0  0  0  0  0  0  0  0999 V2000
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 33 81  1  0
M  END


  Mrv0541 02241208342D          

 33 36  0  0  0  0            999 V2000
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 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040455

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+

> <INCHI_KEY>
AZPOACUDFJKUHJ-DJKKODMXSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.26651073487913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
5.758618003

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.618725644141033

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.643645082036485

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785519487579803

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
137.0126

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040455
     RDKit          3D
Lucidadiol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.2715    2.2256    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    1.3295    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802    0.3087    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -0.0230    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    0.0335    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -0.2762    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -1.6589    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.0258   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.8898   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -1.3716   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.2583   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.9614   -2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -0.4737   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.4324   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    1.3792    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    1.2813    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.0526    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.0801    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.4657   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.8942   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.4723    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    0.8447    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2029    0.0302    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657    0.8408    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -1.0929    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -2.3515    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -1.3227   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -0.9286    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -1.8905   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -1.6144   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -2.3629   -2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    1.6210   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9468    1.5923    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    3.0506    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    1.6982    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    2.7191    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -0.3490   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    0.7315    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.0295    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    1.0553   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.6623   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.4443    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -1.6883    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -2.3659    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -2.1702    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    1.0474   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.3186   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -1.7412   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.4883   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -2.3642   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.7421   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.2049   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329    1.8600   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    2.4063    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    1.1543    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    2.1372    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.3688    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.0920    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.9826    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.7717    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.0712   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    1.6519   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    1.4423   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    2.2339    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    2.0821    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    0.1858    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345    1.6663    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.3383    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    1.7779    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -3.2211    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -2.5247    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987   -2.3299    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4075   -1.1761   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -0.6328   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -2.4008   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -1.2450    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.9253   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -2.9116   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.9083   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007    2.6415   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680    2.4091    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  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      -4.774  -2.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.442  -3.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.107  -2.491   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.773  -3.263   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.690  -0.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.594   0.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.690   1.836   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.773   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.611   2.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.139   4.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.168   3.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.674   3.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.704   2.475   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.210   2.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.239   1.651   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.764   0.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.107   2.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.442   1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.442  -0.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.107  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.773  -0.181   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.611  -1.713   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.746   1.970   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.774   0.589   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.774  -0.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.106  -0.181   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.440  -0.951   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.440  -2.491   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.775  -3.263   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.097  -4.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.106  -3.263   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.118  -4.441   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.775   0.825   0.000  0.00  0.00           O+0
CONECT    1    2   25   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3                                                            
CONECT    5    6   21                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   17   21                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20    3   19   21                                                  
CONECT   21    5    8   20   22                                             
CONECT   22   21                                                            
CONECT   23   15   33                                                       
CONECT   24   25                                                            
CONECT   25    1   19   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    1   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0040455
HETATM    1  C1  UNL     1       7.272   2.226   1.569  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.569   1.329   0.423  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.780   0.309   0.179  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.563  -0.023   1.003  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.398   0.033   0.082  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.060  -0.276   0.760  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.163  -1.659   1.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.008  -0.026  -0.255  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.115  -0.890  -1.481  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.680  -1.372  -1.762  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.095  -0.258  -1.187  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.049   0.961  -2.053  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.506  -0.474  -0.890  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.113   0.432  -0.128  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.388   1.379   0.747  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.089   1.281   0.690  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.599  -0.053   0.171  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.193  -1.080   1.159  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.598   0.466  -0.180  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.961   0.894  -1.610  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.206   1.472   0.734  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.139   0.845   1.758  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.203   0.030   1.051  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.966   0.841   0.202  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.540  -1.093   0.289  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.743  -2.352   1.149  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.322  -1.323  -0.971  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.080  -0.929   0.101  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.602  -1.890  -0.954  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.223  -1.614  -1.395  1.00  0.00           C  
HETATM   31  O2  UNL     1      -1.642  -2.363  -2.217  1.00  0.00           O  
HETATM   32  C30 UNL     1       8.758   1.621  -0.414  1.00  0.00           C  
HETATM   33  O3  UNL     1       9.947   1.592   0.332  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.012   3.051   1.646  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.300   1.698   2.544  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.285   2.719   1.378  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.987  -0.349  -0.652  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.420   0.732   1.806  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.709  -1.030   1.429  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.363   1.055  -0.375  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.579  -0.662  -0.759  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.918   0.444   1.590  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.112  -1.688   2.400  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.395  -2.366   0.913  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.140  -2.170   1.041  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.198   1.047  -0.615  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.442  -0.319  -2.371  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.800  -1.741  -1.362  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.530  -1.488  -2.856  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.509  -2.364  -1.307  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.478   0.742  -3.005  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.095   1.205  -2.321  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.433   1.860  -1.624  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.678   2.406   0.431  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.742   1.154   1.797  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.580   2.137   0.140  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.506   1.369   1.732  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.047  -2.092   0.789  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.850  -0.983   2.054  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.822  -0.772   1.562  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.886   0.071  -2.322  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.189   1.652  -1.898  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.925   1.442  -1.631  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.845   2.234   0.196  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.485   2.082   1.314  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.617   0.186   2.457  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.634   1.666   2.314  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.898  -0.338   1.835  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.982   1.778   0.512  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.806  -3.221   0.441  1.00  0.00           H  
HETATM   71  H38 UNL     1      -4.861  -2.525   1.768  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.699  -2.330   1.685  1.00  0.00           H  
HETATM   73  H40 UNL     1      -7.408  -1.176  -0.699  1.00  0.00           H  
HETATM   74  H41 UNL     1      -6.116  -0.633  -1.783  1.00  0.00           H  
HETATM   75  H42 UNL     1      -6.263  -2.401  -1.289  1.00  0.00           H  
HETATM   76  H43 UNL     1      -3.576  -1.245   1.059  1.00  0.00           H  
HETATM   77  H44 UNL     1      -4.257  -1.925  -1.847  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.619  -2.912  -0.515  1.00  0.00           H  
HETATM   79  H46 UNL     1       8.854   0.908  -1.261  1.00  0.00           H  
HETATM   80  H47 UNL     1       8.701   2.641  -0.872  1.00  0.00           H  
HETATM   81  H48 UNL     1       9.968   2.409   0.912  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   32
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   17   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   17
CONECT   12   51   52   53
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18
CONECT   18   58   59   60
CONECT   19   20   21   28
CONECT   20   61   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   28
CONECT   26   70   71   72
CONECT   27   73   74   75
CONECT   28   29   76
CONECT   29   30   77   78
CONECT   30   31   31
CONECT   32   33   79   80
CONECT   33   81
END

HMDB0040455
     RDKit          3D
Lucidadiol
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.2715    2.2256    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    1.3295    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802    0.3087    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -0.0230    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    0.0335    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -0.2762    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -1.6589    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.0258   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.8898   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -1.3716   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.2583   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.9614   -2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -0.4737   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.4324   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    1.3792    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    1.2813    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.0526    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.0801    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.4657   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.8942   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.4723    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391    0.8447    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2029    0.0302    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657    0.8408    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -1.0929    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -2.3515    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219   -1.3227   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -0.9286    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -1.8905   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -1.6144   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -2.3629   -2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    1.6210   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9468    1.5923    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    3.0506    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    1.6982    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    2.7191    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -0.3490   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    0.7315    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.0295    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    1.0553   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.6623   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.4443    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -1.6883    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -2.3659    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -2.1702    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    1.0474   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.3186   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -1.7412   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.4883   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -2.3642   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.7421   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.2049   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329    1.8600   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    2.4063    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    1.1543    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    2.1372    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.3688    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.0920    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.9826    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.7717    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.0712   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    1.6519   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    1.4423   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    2.2339    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    2.0821    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    0.1858    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345    1.6663    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.3383    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    1.7779    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -3.2211    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -2.5247    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987   -2.3299    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4075   -1.1761   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -0.6328   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -2.4008   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -1.2450    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.9253   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -2.9116   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.9083   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007    2.6415   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680    2.4091    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,26-Dihydroxylanost-8,24-dien-7-one	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

5-hydroxy-14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

Traditional Name

5-hydroxy-14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-9-one

CAS Registry Number

252351-95-4

SMILES

CC(CC\C=C(/C)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+

InChI Key

AZPOACUDFJKUHJ-DJKKODMXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Diterpene lactone
20-norgibberellane diterpenoid
Gibberellin
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Delta_valerolactone
Delta valerolactone
Fatty acyl
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040455)
Cell membrane (HMDB: HMDB0040455)

Cellular substructure

Extracellular (HMDB: HMDB0040455)
Membrane (HMDB: HMDB0040455)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040455)

Source

Endogenous

Endogenous (HMDB: HMDB0040455)

Plant

Plant (HMDB: HMDB0040455)

Animal

Animal (HMDB: HMDB0040455)

Exogenous

Food

Food (HMDB: HMDB0040455)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040455)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040455)

Cellular process

Cell signaling (HMDB: HMDB0040455)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040455)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040455)

Nutrient

Nutrient (HMDB: HMDB0040455)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040455)

Emulsifier (HMDB: HMDB0040455)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	163 - 165 °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	0.0026 g/L	ALOGPS
logP	5.99	ALOGPS
logP	5.76	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.01 m³·mol⁻¹	ChemAxon
Polarizability	56.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	208.429	31661259
DarkChem	[M-H]-	200.836	31661259
DeepCCS	[M-2H]-	242.269	30932474
DeepCCS	[M+Na]+	217.497	30932474
AllCCS	[M+H]+	215.7	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.7	32859911
AllCCS	[M-H]-	214.1	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	219.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidadiol	CC(CC\C=C(/C)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4215.2	Standard polar	33892256
Lucidadiol	CC(CC\C=C(/C)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3548.1	Standard non polar	33892256
Lucidadiol	CC(CC\C=C(/C)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3891.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidadiol,1TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)CO[Si](C)(C)C	3763.3	Semi standard non polar	33892256
Lucidadiol,1TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)CO	3754.2	Semi standard non polar	33892256
Lucidadiol,1TMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)CO	3641.0	Semi standard non polar	33892256
Lucidadiol,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)CO[Si](C)(C)C	3799.9	Semi standard non polar	33892256
Lucidadiol,2TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)CO[Si](C)(C)C	3668.5	Semi standard non polar	33892256
Lucidadiol,2TMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)CO	3623.5	Semi standard non polar	33892256
Lucidadiol,3TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)CO[Si](C)(C)C	3631.7	Semi standard non polar	33892256
Lucidadiol,3TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)CO[Si](C)(C)C	3513.6	Standard non polar	33892256
Lucidadiol,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)CO[Si](C)(C)C(C)(C)C	3992.1	Semi standard non polar	33892256
Lucidadiol,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)CO	3962.8	Semi standard non polar	33892256
Lucidadiol,1TBDMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)CO	3863.5	Semi standard non polar	33892256
Lucidadiol,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)CO[Si](C)(C)C(C)(C)C	4230.1	Semi standard non polar	33892256
Lucidadiol,2TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4083.9	Semi standard non polar	33892256
Lucidadiol,2TBDMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)CO	4040.1	Semi standard non polar	33892256
Lucidadiol,3TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4266.5	Semi standard non polar	33892256
Lucidadiol,3TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4122.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidadiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-2006900000-1553271d7f97f7d66372	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidadiol GC-MS (2 TMS) - 70eV, Positive	splash10-0079-1302490000-39da5f75059c25330ed0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidadiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidadiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Lucidadiol 10V, Positive-QTOF	splash10-052r-0001900000-2ed0a93dcb9c26b3b072	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 20V, Positive-QTOF	splash10-00dr-1005900000-eb7b7320f5862d3d71fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 40V, Positive-QTOF	splash10-0670-5359800000-6126514566c6bbd99e68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 10V, Negative-QTOF	splash10-0a4i-0000900000-282f558239129ba26104	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 20V, Negative-QTOF	splash10-0a4r-0000900000-eae82aa6c173d6619473	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 40V, Negative-QTOF	splash10-0a4i-2003900000-c5fee87caf1adbecd2b2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 10V, Positive-QTOF	splash10-0a4j-9322400000-58cbebb7616d5706c1c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 20V, Positive-QTOF	splash10-0a4j-9105000000-7fe5433e48732ed1b51c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 40V, Positive-QTOF	splash10-056r-9437000000-e59d48484add279531a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 10V, Negative-QTOF	splash10-0a70-0000900000-b19ae51dfb84827c70f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 20V, Negative-QTOF	splash10-0a6r-0000900000-21986685affb3d9d212a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidadiol 40V, Negative-QTOF	splash10-0pk9-1002900000-8990a69e270834ee1432	2021-09-22	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

FDB018002

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Lucidadiol (HMDB0040455)

MOL for HMDB0040455 (Lucidadiol)

3D MOL for HMDB0040455 (Lucidadiol)

3D SDF for HMDB0040455 (Lucidadiol)

3D-SDF for HMDB0040455 (Lucidadiol)

PDB for HMDB0040455 (Lucidadiol)

3D PDB for HMDB0040455 (Lucidadiol)

SMILES for HMDB0040455 (Lucidadiol)

INCHI for HMDB0040455 (Lucidadiol)

Structure for HMDB0040455 (Lucidadiol)

3D Structure for HMDB0040455 (Lucidadiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra