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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:51:27 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035834

Secondary Accession Numbers

HMDB35834

Metabolite Identification

Common Name

Lucidone B

Description

Lucidone B belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Based on a literature review a significant number of articles have been published on Lucidone B.

Structure

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

  Mrv0541 05061308442D          

 29 32  0  0  0  0            999 V2000
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24  6  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  2  0  0  0  0
 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
M  END

HMDB0035834
     RDKit          3D
Lucidone B
 61 64  0  0  0  0  0  0  0  0999 V2000
   -5.6399    0.9896   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    0.4453    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166   -0.2531    1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.7717    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.2096   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.1044   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.1111   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.9900    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.2741    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -0.8662   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.2875   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.4848   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    2.5157   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.3121    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.1979    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.1118    2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.2955   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.6367   -2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    1.5491   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.4290   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.7412   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.3282    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.3810    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.5181    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.2824    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -0.4543   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.7863   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -2.0521    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -2.4944    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079    1.8180   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    1.4448   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033    0.2285   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    1.8937   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.0042   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.8781   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -2.2516    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -3.1251    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -2.4374    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    2.2392    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.0603    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -1.0674    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.6998    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -0.1390    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.0304   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -1.3258   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -1.1309   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.0934   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    1.3275   -3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    3.2356   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    2.9880   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.3477    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.1104    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    1.5791    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    0.1943   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -1.3510    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2665    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.6215   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -1.9798    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.6176   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -2.8850   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -2.7237    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 15  4  1  0
 26 17  1  0
 15  8  1  0
 28 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END

  Mrv0541 05061308442D          

 29 32  0  0  0  0            999 V2000
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24  6  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  2  0  0  0  0
 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035834

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16,26H,7-11H2,1-6H3

> <INCHI_KEY>
AJULRUMEMZKBQI-UHFFFAOYSA-N

> <FORMULA>
C24H32O5

> <MOLECULAR_WEIGHT>
400.5079

> <EXACT_MASS>
400.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.060619499213956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,12,17-trione

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.578871340333334

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.342993350076217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.506895626912701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0113506008057156

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
108.91449999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,12,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035834
     RDKit          3D
Lucidone B
 61 64  0  0  0  0  0  0  0  0999 V2000
   -5.6399    0.9896   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    0.4453    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166   -0.2531    1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.7717    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.2096   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.1044   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.1111   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.9900    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.2741    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -0.8662   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.2875   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.4848   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    2.5157   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.3121    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.1979    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.1118    2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.2955   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.6367   -2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    1.5491   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.4290   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.7412   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.3282    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.3810    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.5181    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.2824    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -0.4543   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.7863   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -2.0521    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -2.4944    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079    1.8180   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    1.4448   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033    0.2285   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    1.8937   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.0042   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.8781   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -2.2516    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -3.1251    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -2.4374    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    2.2392    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.0603    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -1.0674    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.6998    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -0.1390    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.0304   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -1.3258   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -1.1309   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.0934   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    1.3275   -3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    3.2356   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    2.9880   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.3477    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.1104    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    1.5791    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    0.1943   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -1.3510    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2665    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.6215   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -1.9798    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.6176   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -2.8850   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -2.7237    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 15  4  1  0
 26 17  1  0
 15  8  1  0
 28 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  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      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.032  -0.834   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.442   6.104   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7    8   17                                                       
CONECT    8    7   22                                                       
CONECT    9   13   18                                                       
CONECT   10   14   16                                                       
CONECT   11   15   23                                                       
CONECT   12    1   13   25                                                  
CONECT   13    9   12   23                                                  
CONECT   14   10   20   26                                                  
CONECT   15   11   19   27                                                  
CONECT   16   10   21   22                                                  
CONECT   17    7   21   28                                                  
CONECT   18    9   24   29                                                  
CONECT   19   15   20   22                                                  
CONECT   20   14   19   24                                                  
CONECT   21    2    3   16   17                                             
CONECT   22    4    8   16   19                                             
CONECT   23    5   11   13   24                                             
CONECT   24    6   18   20   23                                             
CONECT   25   12                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0035834
HETATM    1  C1  UNL     1      -5.640   0.990  -0.615  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.578   0.445   0.269  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.917  -0.253   1.180  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.172   0.772   0.004  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.850   0.210  -1.377  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.269  -1.104  -1.052  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.350  -2.111  -1.708  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.549  -0.990   0.244  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.837  -2.274   0.985  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.110  -0.866  -0.114  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.348   0.288  -0.578  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.391   1.485  -0.127  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.376   2.516  -0.796  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.110   1.312   1.153  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.147   0.198   0.910  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.705  -0.112   2.281  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.505   0.296  -1.452  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.191  -0.637  -2.646  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.947   1.549  -2.070  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.842   2.429  -1.271  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.624   1.741  -0.240  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.590   2.328   0.229  1.00  0.00           O  
HETATM   23  C19 UNL     1       3.339   0.381   0.287  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.724   0.518   1.619  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.713  -0.282   0.473  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.612  -0.454  -0.721  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.211  -1.786  -0.231  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.798  -2.052   0.057  1.00  0.00           C  
HETATM   29  O5  UNL     1       0.618  -2.494   1.372  1.00  0.00           O  
HETATM   30  H1  UNL     1      -6.208   1.818  -0.117  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.172   1.445  -1.506  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.403   0.228  -0.874  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.044   1.894  -0.133  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.806  -0.004  -1.937  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.203   0.878  -1.941  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.593  -2.252   2.047  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.407  -3.125   0.418  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.947  -2.437   0.908  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.718   2.239   1.370  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.451   1.060   1.994  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.198  -1.067   2.379  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.386   0.700   2.567  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.802  -0.139   2.958  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.821  -0.030  -3.510  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.364  -1.326  -2.395  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.108  -1.131  -2.988  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.085   2.093  -2.502  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.550   1.327  -3.016  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.261   3.236  -0.779  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.586   2.988  -1.915  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.474   0.348   2.449  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.874  -0.110   1.855  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.380   1.579   1.810  1.00  0.00           H  
HETATM   54  H25 UNL     1       5.469   0.194  -0.191  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.683  -1.351   0.173  1.00  0.00           H  
HETATM   56  H27 UNL     1       5.019  -0.266   1.542  1.00  0.00           H  
HETATM   57  H28 UNL     1       3.378  -0.621  -1.544  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.817  -1.980   0.708  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.574  -2.618  -0.913  1.00  0.00           H  
HETATM   60  H31 UNL     1       0.363  -2.885  -0.574  1.00  0.00           H  
HETATM   61  H32 UNL     1       1.470  -2.724   1.816  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5   15   33
CONECT    5    6   34   35
CONECT    6    7    7    8
CONECT    8    9   10   15
CONECT    9   36   37   38
CONECT   10   11   11   28
CONECT   11   12   17
CONECT   12   13   13   14
CONECT   14   15   39   40
CONECT   15   16
CONECT   16   41   42   43
CONECT   17   18   19   26
CONECT   18   44   45   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   22   23
CONECT   23   24   25   26
CONECT   24   51   52   53
CONECT   25   54   55   56
CONECT   26   27   57
CONECT   27   28   58   59
CONECT   28   29   60
CONECT   29   61
END

HMDB0035834
     RDKit          3D
Lucidone B
 61 64  0  0  0  0  0  0  0  0999 V2000
   -5.6399    0.9896   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    0.4453    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166   -0.2531    1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.7717    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.2096   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.1044   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.1111   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.9900    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.2741    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -0.8662   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.2875   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.4848   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    2.5157   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.3121    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.1979    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.1118    2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.2955   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.6367   -2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    1.5491   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.4290   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.7412   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.3282    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.3810    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.5181    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.2824    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -0.4543   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.7863   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -2.0521    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -2.4944    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079    1.8180   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    1.4448   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4033    0.2285   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    1.8937   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.0042   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.8781   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -2.2516    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -3.1251    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -2.4374    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    2.2392    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.0603    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -1.0674    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.6998    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -0.1390    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.0304   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -1.3258   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -1.1309   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.0934   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    1.3275   -3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    3.2356   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    2.9880   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.3477    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.1104    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    1.5791    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    0.1943   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -1.3510    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2665    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.6215   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -1.9798    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.6176   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -2.8850   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -2.7237    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 15  4  1  0
 26 17  1  0
 15  8  1  0
 28 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7b-Hydroxy-4,4,14-trimethyl-5a-pregn-8-ene-3,11,15,20-tetrone	HMDB
7beta-Hydroxy-4,4,14alpha-trimethyl-3,11,15,20-tetraoxo-5alpha-pregn-8-ene	HMDB

Chemical Formula

C₂₄H₃₂O₅

Average Molecular Weight

400.5079

Monoisotopic Molecular Weight

400.224974134

IUPAC Name

14-acetyl-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,12,17-trione

Traditional Name

14-acetyl-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,12,17-trione

CAS Registry Number

97653-93-5

SMILES

CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C24H32O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16,26H,7-11H2,1-6H3

InChI Key

AJULRUMEMZKBQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
3-oxosteroid
Hydroxysteroid
11-oxosteroid
7-hydroxysteroid
Cyclohexenone
Secondary alcohol
Ketone
Cyclic ketone
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035834)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035834)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035834)

Source

Endogenous

Endogenous (HMDB: HMDB0035834)

Plant

Plant (HMDB: HMDB0035834)

Animal

Animal (HMDB: HMDB0035834)

Exogenous

Food

Food (HMDB: HMDB0035834)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035834)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035834)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035834)

Lipid metabolism pathway (HMDB: HMDB0035834)

Cellular process

Cell signaling (HMDB: HMDB0035834)

Biochemical process

Lipid transport (HMDB: HMDB0035834)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035834)

Molecular messenger

Signaling molecule (HMDB: HMDB0035834)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035834)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 - 271 °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	0.048 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.58	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.51 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	108.91 m³·mol⁻¹	ChemAxon
Polarizability	43.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	192.808	31661259
DarkChem	[M-H]-	187.431	31661259
DeepCCS	[M-2H]-	231.517	30932474
DeepCCS	[M+Na]+	206.633	30932474
AllCCS	[M+H]+	194.6	32859911
AllCCS	[M+H-H2O]+	192.3	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	202.9	32859911
AllCCS	[M+Na-2H]-	203.8	32859911
AllCCS	[M+HCOO]-	204.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidone B	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3651.5	Standard polar	33892256
Lucidone B	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	2823.6	Standard non polar	33892256
Lucidone B	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3361.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidone B,1TMS,isomer #1	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3267.8	Semi standard non polar	33892256
Lucidone B,1TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3269.5	Semi standard non polar	33892256
Lucidone B,1TMS,isomer #3	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3217.2	Semi standard non polar	33892256
Lucidone B,1TMS,isomer #4	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3231.6	Semi standard non polar	33892256
Lucidone B,1TMS,isomer #5	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3239.6	Semi standard non polar	33892256
Lucidone B,1TMS,isomer #6	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3232.0	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3202.4	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3175.1	Standard non polar	33892256
Lucidone B,2TMS,isomer #10	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3064.0	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #10	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2844.5	Standard non polar	33892256
Lucidone B,2TMS,isomer #11	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3095.0	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #11	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	2961.4	Standard non polar	33892256
Lucidone B,2TMS,isomer #12	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3063.9	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #12	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2981.4	Standard non polar	33892256
Lucidone B,2TMS,isomer #13	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3109.5	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #13	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3086.3	Standard non polar	33892256
Lucidone B,2TMS,isomer #14	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3093.9	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #14	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2960.0	Standard non polar	33892256
Lucidone B,2TMS,isomer #2	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3129.7	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #2	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	2980.4	Standard non polar	33892256
Lucidone B,2TMS,isomer #3	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3116.8	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #3	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3103.7	Standard non polar	33892256
Lucidone B,2TMS,isomer #4	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3108.4	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #4	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2997.3	Standard non polar	33892256
Lucidone B,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3149.2	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3123.0	Standard non polar	33892256
Lucidone B,2TMS,isomer #6	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3241.8	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #6	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	2981.2	Standard non polar	33892256
Lucidone B,2TMS,isomer #7	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3153.2	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #7	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3134.0	Standard non polar	33892256
Lucidone B,2TMS,isomer #8	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3153.7	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #8	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2993.6	Standard non polar	33892256
Lucidone B,2TMS,isomer #9	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3077.7	Semi standard non polar	33892256
Lucidone B,2TMS,isomer #9	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	2972.9	Standard non polar	33892256
Lucidone B,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3132.2	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3018.7	Standard non polar	33892256
Lucidone B,3TMS,isomer #10	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3035.2	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #10	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3036.6	Standard non polar	33892256
Lucidone B,3TMS,isomer #11	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3053.5	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #11	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2898.5	Standard non polar	33892256
Lucidone B,3TMS,isomer #12	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2994.1	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #12	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3019.5	Standard non polar	33892256
Lucidone B,3TMS,isomer #13	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2919.5	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #13	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2907.1	Standard non polar	33892256
Lucidone B,3TMS,isomer #14	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	2993.0	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #14	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3006.9	Standard non polar	33892256
Lucidone B,3TMS,isomer #15	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2958.3	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #15	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2882.3	Standard non polar	33892256
Lucidone B,3TMS,isomer #16	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2958.5	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #16	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2989.1	Standard non polar	33892256
Lucidone B,3TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3047.9	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #2	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3143.4	Standard non polar	33892256
Lucidone B,3TMS,isomer #3	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3029.8	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #3	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3032.7	Standard non polar	33892256
Lucidone B,3TMS,isomer #4	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	2979.9	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #4	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3008.4	Standard non polar	33892256
Lucidone B,3TMS,isomer #5	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2967.6	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #5	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2894.3	Standard non polar	33892256
Lucidone B,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3032.2	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3000.4	Standard non polar	33892256
Lucidone B,3TMS,isomer #7	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2969.1	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #7	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3008.3	Standard non polar	33892256
Lucidone B,3TMS,isomer #8	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3016.0	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #8	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3102.4	Standard non polar	33892256
Lucidone B,3TMS,isomer #9	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2988.1	Semi standard non polar	33892256
Lucidone B,3TMS,isomer #9	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2999.3	Standard non polar	33892256
Lucidone B,4TMS,isomer #1	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	2984.0	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #1	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3061.6	Standard non polar	33892256
Lucidone B,4TMS,isomer #2	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2964.2	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #2	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2941.0	Standard non polar	33892256
Lucidone B,4TMS,isomer #3	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2940.3	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #3	CC(O[Si](C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3034.4	Standard non polar	33892256
Lucidone B,4TMS,isomer #4	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2875.8	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #4	CC(=O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2937.5	Standard non polar	33892256
Lucidone B,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	2943.7	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #5	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3029.9	Standard non polar	33892256
Lucidone B,4TMS,isomer #6	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2902.9	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #6	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2915.0	Standard non polar	33892256
Lucidone B,4TMS,isomer #7	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2911.3	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #7	C=C(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3006.2	Standard non polar	33892256
Lucidone B,4TMS,isomer #8	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2926.0	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #8	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2971.9	Standard non polar	33892256
Lucidone B,4TMS,isomer #9	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2882.8	Semi standard non polar	33892256
Lucidone B,4TMS,isomer #9	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	2952.1	Standard non polar	33892256
Lucidone B,5TMS,isomer #1	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2916.2	Semi standard non polar	33892256
Lucidone B,5TMS,isomer #1	CC(O[Si](C)(C)C)=C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2988.0	Standard non polar	33892256
Lucidone B,5TMS,isomer #2	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2871.6	Semi standard non polar	33892256
Lucidone B,5TMS,isomer #2	C=C(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	2961.1	Standard non polar	33892256
Lucidone B,1TBDMS,isomer #1	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3511.9	Semi standard non polar	33892256
Lucidone B,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3503.4	Semi standard non polar	33892256
Lucidone B,1TBDMS,isomer #3	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3469.2	Semi standard non polar	33892256
Lucidone B,1TBDMS,isomer #4	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3466.0	Semi standard non polar	33892256
Lucidone B,1TBDMS,isomer #5	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3490.1	Semi standard non polar	33892256
Lucidone B,1TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3481.4	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3666.6	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3672.7	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #10	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3574.5	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #10	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3232.5	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #11	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3598.6	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #11	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3384.4	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #12	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3530.9	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #12	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3384.0	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #13	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3588.4	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #13	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3515.7	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #14	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3605.5	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #14	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3391.4	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #2	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3621.9	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #2	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3426.8	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #3	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3594.4	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #3	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3546.4	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #4	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3616.2	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #4	CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3444.2	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3646.3	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3610.3	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3700.5	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3391.8	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3602.4	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3569.5	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3649.0	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3432.6	Standard non polar	33892256
Lucidone B,2TBDMS,isomer #9	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3543.0	Semi standard non polar	33892256
Lucidone B,2TBDMS,isomer #9	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3368.1	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3806.0	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3586.8	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3691.9	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3577.5	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3747.5	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3403.1	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #12	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3652.1	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #12	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3572.1	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #13	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3564.8	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #13	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3415.7	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #14	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3666.3	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #14	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3556.4	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #15	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3678.3	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #15	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3404.2	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #16	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3641.2	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #16	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3543.4	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3712.8	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3759.0	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3722.7	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3623.3	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #4	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3650.6	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #4	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3572.2	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #5	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3675.7	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #5	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3432.8	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3755.0	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3593.7	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #7	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3648.6	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #7	CC(=O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3579.7	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3712.1	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3716.7	Standard non polar	33892256
Lucidone B,3TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3725.8	Semi standard non polar	33892256
Lucidone B,3TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3594.8	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3806.3	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3739.1	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3850.2	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3556.2	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3768.0	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3717.0	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #4	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3668.1	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #4	CC(=O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3560.0	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3776.2	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3707.0	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3772.5	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3555.1	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3749.8	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3684.2	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3721.1	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)=C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3589.0	Standard non polar	33892256
Lucidone B,4TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3625.1	Semi standard non polar	33892256
Lucidone B,4TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	3554.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-0019000000-1a79b66516fad4658bf0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidone B GC-MS (1 TMS) - 70eV, Positive	splash10-0pdl-3001900000-ed107fe3ceaf222141c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidone B 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 - Lucidone B 10V, Positive-QTOF	splash10-0f89-0009200000-aa0f4203940c127dc4f8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 20V, Positive-QTOF	splash10-0gc0-0109000000-70111a62d477f5804ef5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 40V, Positive-QTOF	splash10-0g2l-2039000000-615e6465fab77fc20701	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 10V, Negative-QTOF	splash10-0002-0009000000-1d9bd3626d8aec0b1543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 20V, Negative-QTOF	splash10-000t-0009000000-92d7f781b2872da2f299	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 40V, Negative-QTOF	splash10-0kal-4419000000-0af3df7f9d4731826f54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 10V, Negative-QTOF	splash10-0002-0009000000-59be3af8e2116eb9408e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 20V, Negative-QTOF	splash10-052b-0009000000-2566a2cf654ff1146e7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 40V, Negative-QTOF	splash10-0k9y-5039000000-f30d2e919e72ba2a0c81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 10V, Positive-QTOF	splash10-0f8c-2009300000-9974d7452535f3ba14e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 20V, Positive-QTOF	splash10-0f76-3009000000-b98650becd8f23916027	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidone B 40V, Positive-QTOF	splash10-0zfv-1489000000-1b105becb1ff9079078f	2021-09-23	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

FDB014602

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

14109411

PDB ID

Not Available

ChEBI ID

175981

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851951

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 Lucidone B (HMDB0035834)

MOL for HMDB0035834 (Lucidone B)

3D MOL for HMDB0035834 (Lucidone B)

3D SDF for HMDB0035834 (Lucidone B)

3D-SDF for HMDB0035834 (Lucidone B)

PDB for HMDB0035834 (Lucidone B)

3D PDB for HMDB0035834 (Lucidone B)

SMILES for HMDB0035834 (Lucidone B)

INCHI for HMDB0035834 (Lucidone B)

Structure for HMDB0035834 (Lucidone B)

3D Structure for HMDB0035834 (Lucidone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra