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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:41:59 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041055

Secondary Accession Numbers

HMDB41055

Metabolite Identification

Common Name

Phytocassane B

Description

Phytocassane B belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. Based on a literature review a small amount of articles have been published on Phytocassane B.

Structure

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

HMDB0041055
     RDKit          3D
Phytocassane B
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.6763    0.4864    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.5082   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.6674   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.7700   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.9420   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -3.0753   -0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.6524   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.0089    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.2277    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    1.6978   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.7012   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    0.9486   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    2.1889    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    1.3207   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.1569    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    0.3231    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.1316    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -0.6895    2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.6327    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -2.1148    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -0.7143   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.3419   -2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    0.3651    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    0.5679    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717    0.4993   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    1.3509    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -1.3152   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -2.4864   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -0.0086   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.6647    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.0241    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.0160    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    2.6546   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    1.9894   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    0.9888   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    2.1404    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    2.1505    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    3.1220   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    1.6774   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.3699   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    1.9736   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -0.7539   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -0.3812    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -2.0195    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.9771    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -2.6025   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -2.9899    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.9575   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -2.4237   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.9599   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    1.3042   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    1.6425    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.0526    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.2676    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 23  3  1  0
 21  7  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv0541 05061312212D          

 24 26  0  0  0  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041055

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC3C(C)(C)C(O)C(O)C(O)C3(C)C2C(=O)C=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3

> <INCHI_KEY>
XFRCVLKGZMPUFQ-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.703641886188194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.0742477383333338

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.135185829807433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.977758604349113

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3722743959079695

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
93.41959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041055
     RDKit          3D
Phytocassane B
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.6763    0.4864    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.5082   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.6674   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.7700   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.9420   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -3.0753   -0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.6524   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.0089    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.2277    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    1.6978   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.7012   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    0.9486   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    2.1889    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    1.3207   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.1569    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    0.3231    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.1316    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -0.6895    2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.6327    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -2.1148    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -0.7143   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.3419   -2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    0.3651    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    0.5679    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717    0.4993   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    1.3509    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -1.3152   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -2.4864   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -0.0086   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.6647    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.0241    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.0160    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    2.6546   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    1.9894   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    0.9888   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    2.1404    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    2.1505    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    3.1220   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    1.6774   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.3699   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    1.9736   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -0.7539   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -0.3812    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -2.0195    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.9771    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -2.6025   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -2.9899    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.9575   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -2.4237   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.9599   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    1.3042   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    1.6425    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.0526    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.2676    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 23  3  1  0
 21  7  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  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       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    1   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9   11   13                                                       
CONECT   10    2   11   12                                                  
CONECT   11    6    9   10                                                  
CONECT   12    7   10   15                                                  
CONECT   13    9   15   21                                                  
CONECT   14    8   19   20                                                  
CONECT   15   12   13   20                                                  
CONECT   16   17   18   22                                                  
CONECT   17   16   19   23                                                  
CONECT   18   16   20   24                                                  
CONECT   19    3    4   14   17                                             
CONECT   20    5   14   15   18                                             
CONECT   21   13                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0041055
HETATM    1  C1  UNL     1       5.676   0.486   0.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.962  -0.508  -0.404  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.514  -0.667  -0.323  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.959  -1.770  -0.864  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.497  -1.942  -0.797  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.024  -3.075  -0.831  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.783  -0.652  -0.695  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.268  -0.009   0.540  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.479   1.228   0.893  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.216   1.698  -0.330  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.183   0.701  -0.949  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.602   0.949  -0.610  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.779   2.189   0.286  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.426   1.321  -1.863  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.353  -0.157   0.032  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.363   0.323   0.902  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.547  -1.132   0.806  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.271  -0.689   2.118  1.00  0.00           O  
HETATM   19  C16 UNL     1      -1.337  -1.633   0.084  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.474  -2.115   1.086  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.704  -0.714  -0.871  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.873  -1.342  -2.278  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.735   0.365   0.396  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.305   0.568   1.812  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.772   0.499  -0.080  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.241   1.351   0.511  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.544  -1.315  -0.891  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.611  -2.486  -1.316  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.148  -0.009  -1.553  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.256  -0.665   1.441  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.186   2.024   1.197  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.167   1.016   1.743  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.722   2.655  -0.103  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.610   1.989  -1.048  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.090   0.989  -2.052  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.208   2.140   1.206  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.868   2.151   0.589  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.691   3.122  -0.296  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.742   1.677  -2.634  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.881   0.370  -2.270  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.261   1.974  -1.618  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.933  -0.754  -0.735  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.979  -0.381   1.159  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.224  -2.019   1.005  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.355  -0.977   2.353  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.644  -2.602  -0.426  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.726  -2.990   1.420  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.856  -0.958  -2.633  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.949  -2.424  -2.219  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.115  -0.960  -2.971  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.801   1.304  -0.168  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.458   1.643   1.972  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.180  -0.053   2.019  1.00  0.00           H  
HETATM   54  H30 UNL     1       2.527   0.268   2.560  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6    6    7
CONECT    7    8   21   29
CONECT    8    9   23   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   21   35
CONECT   12   13   14   15
CONECT   13   36   37   38
CONECT   14   39   40   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22
CONECT   22   48   49   50
CONECT   23   24   51
CONECT   24   52   53   54
END

HMDB0041055
     RDKit          3D
Phytocassane B
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.6763    0.4864    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.5082   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.6674   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.7700   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.9420   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -3.0753   -0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.6524   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.0089    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.2277    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    1.6978   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.7012   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    0.9486   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    2.1889    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    1.3207   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.1569    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    0.3231    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.1316    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -0.6895    2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.6327    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -2.1148    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -0.7143   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.3419   -2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    0.3651    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    0.5679    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717    0.4993   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    1.3509    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -1.3152   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -2.4864   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -0.0086   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.6647    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.0241    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.0160    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    2.6546   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    1.9894   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    0.9888   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    2.1404    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    2.1505    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    3.1220   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    1.6774   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.3699   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    1.9736   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -0.7539   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -0.3812    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -2.0195    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.9771    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -2.6025   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -2.9899    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.9575   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -2.4237   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.9599   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    1.3042   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    1.6425    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.0526    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.2676    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 23  3  1  0
 21  7  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.4498

Monoisotopic Molecular Weight

334.214409448

IUPAC Name

2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one

Traditional Name

2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one

CAS Registry Number

166547-22-4

SMILES

CC1C2CCC3C(C)(C)C(O)C(O)C(O)C3(C)C2C(=O)C=C1C=C

InChI Identifier

InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3

InChI Key

XFRCVLKGZMPUFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Isocopalane diterpenoid
Hydrophenanthrene
Phenanthrene
Cyclohexenone
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041055)

Cellular substructure

Extracellular (HMDB: HMDB0041055)
Cytoplasm (HMDB: HMDB0041055)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041055)

Source

Endogenous

Endogenous (HMDB: HMDB0041055)

Plant

Poaceae (HMDB: HMDB0041055)

Animal

Animal (HMDB: HMDB0041055)

Exogenous

Food

Food (HMDB: HMDB0041055)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041055)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041055)

Cellular process

Cell signaling (HMDB: HMDB0041055)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041055)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041055)

Nutrient

Nutrient (HMDB: HMDB0041055)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041055)

Emulsifier (HMDB: HMDB0041055)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.27 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.07	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.42 m³·mol⁻¹	ChemAxon
Polarizability	37.7 Å³	ChemAxon
Number of Rings	3	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]+	179.032	31661259
DarkChem	[M-H]-	172.653	31661259
DeepCCS	[M+H]+	180.602	30932474
DeepCCS	[M-H]-	178.244	30932474
DeepCCS	[M-2H]-	212.271	30932474
DeepCCS	[M+Na]+	187.951	30932474
AllCCS	[M+H]+	182.5	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	185.9	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytocassane B	CC1C2CCC3C(C)(C)C(O)C(O)C(O)C3(C)C2C(=O)C=C1C=C	3473.3	Standard polar	33892256
Phytocassane B	CC1C2CCC3C(C)(C)C(O)C(O)C(O)C3(C)C2C(=O)C=C1C=C	2628.4	Standard non polar	33892256
Phytocassane B	CC1C2CCC3C(C)(C)C(O)C(O)C(O)C3(C)C2C(=O)C=C1C=C	2913.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phytocassane B,1TMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O)C(O)C23C)C1C	2914.4	Semi standard non polar	33892256
Phytocassane B,1TMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O)C(O[Si](C)(C)C)C(O)C23C)C1C	2898.6	Semi standard non polar	33892256
Phytocassane B,1TMS,isomer #3	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O)C(O)C(O[Si](C)(C)C)C23C)C1C	2894.3	Semi standard non polar	33892256
Phytocassane B,1TMS,isomer #4	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O)C(O)C(O)C23C)C1C	2878.9	Semi standard non polar	33892256
Phytocassane B,2TMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C23C)C1C	2888.6	Semi standard non polar	33892256
Phytocassane B,2TMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C23C)C1C	2885.5	Semi standard non polar	33892256
Phytocassane B,2TMS,isomer #3	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O)C(O)C23C)C1C	2840.6	Semi standard non polar	33892256
Phytocassane B,2TMS,isomer #4	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C23C)C1C	2873.4	Semi standard non polar	33892256
Phytocassane B,2TMS,isomer #5	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O)C(O[Si](C)(C)C)C(O)C23C)C1C	2828.8	Semi standard non polar	33892256
Phytocassane B,2TMS,isomer #6	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O)C(O)C(O[Si](C)(C)C)C23C)C1C	2824.2	Semi standard non polar	33892256
Phytocassane B,3TMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C23C)C1C	2914.2	Semi standard non polar	33892256
Phytocassane B,3TMS,isomer #2	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C23C)C1C	2859.8	Semi standard non polar	33892256
Phytocassane B,3TMS,isomer #3	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C23C)C1C	2833.5	Semi standard non polar	33892256
Phytocassane B,3TMS,isomer #4	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C23C)C1C	2817.1	Semi standard non polar	33892256
Phytocassane B,4TMS,isomer #1	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C23C)C1C	2858.4	Semi standard non polar	33892256
Phytocassane B,4TMS,isomer #1	C=CC1=CC(O[Si](C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C23C)C1C	2880.1	Standard non polar	33892256
Phytocassane B,1TBDMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C23C)C1C	3146.1	Semi standard non polar	33892256
Phytocassane B,1TBDMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C23C)C1C	3141.0	Semi standard non polar	33892256
Phytocassane B,1TBDMS,isomer #3	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3123.7	Semi standard non polar	33892256
Phytocassane B,1TBDMS,isomer #4	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O)C(O)C(O)C23C)C1C	3150.5	Semi standard non polar	33892256
Phytocassane B,2TBDMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C23C)C1C	3372.5	Semi standard non polar	33892256
Phytocassane B,2TBDMS,isomer #2	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3360.0	Semi standard non polar	33892256
Phytocassane B,2TBDMS,isomer #3	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C23C)C1C	3316.6	Semi standard non polar	33892256
Phytocassane B,2TBDMS,isomer #4	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3350.9	Semi standard non polar	33892256
Phytocassane B,2TBDMS,isomer #5	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C23C)C1C	3294.6	Semi standard non polar	33892256
Phytocassane B,2TBDMS,isomer #6	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3297.5	Semi standard non polar	33892256
Phytocassane B,3TBDMS,isomer #1	C=CC1=CC(=O)C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3655.6	Semi standard non polar	33892256
Phytocassane B,3TBDMS,isomer #2	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C23C)C1C	3548.6	Semi standard non polar	33892256
Phytocassane B,3TBDMS,isomer #3	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3530.7	Semi standard non polar	33892256
Phytocassane B,3TBDMS,isomer #4	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3498.6	Semi standard non polar	33892256
Phytocassane B,4TBDMS,isomer #1	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3747.0	Semi standard non polar	33892256
Phytocassane B,4TBDMS,isomer #1	C=CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C23C)C1C	3792.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4i-0396000000-28b80391f7992bc18996	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane B GC-MS (3 TMS) - 70eV, Positive	splash10-000i-1015690000-d49ba85c2067700c1b1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytocassane 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 - Phytocassane B 10V, Positive-QTOF	splash10-00kr-0019000000-056d020ca31951393257	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 20V, Positive-QTOF	splash10-0gbj-5169000000-496188ac9ed471d839bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 40V, Positive-QTOF	splash10-0pvu-9181000000-e82d655e7f5629173b16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 10V, Negative-QTOF	splash10-001i-0009000000-a99700f3aaddf3302505	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 20V, Negative-QTOF	splash10-001i-0019000000-0089ea9241171fcd2c20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 40V, Negative-QTOF	splash10-0gba-1197000000-4d54429cb1681bab3743	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 10V, Positive-QTOF	splash10-000i-0019000000-df6088b2b17533a171f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 20V, Positive-QTOF	splash10-0udr-0193000000-637011017e43ebaacdc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 40V, Positive-QTOF	splash10-0wb9-4692000000-338533c89fa3ae72b395	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 10V, Negative-QTOF	splash10-001i-0009000000-fd5cd126f4d2eefd9030	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 20V, Negative-QTOF	splash10-001i-0019000000-cdb688693f1b5cbacf61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytocassane B 40V, Negative-QTOF	splash10-0fsi-1279000000-d8b7e254b16e0d2e6f5f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020929

KNApSAcK ID

C00034141

Chemspider ID

24785736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85140086

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 Phytocassane B (HMDB0041055)

MOL for HMDB0041055 (Phytocassane B)

3D MOL for HMDB0041055 (Phytocassane B)

3D SDF for HMDB0041055 (Phytocassane B)

3D-SDF for HMDB0041055 (Phytocassane B)

PDB for HMDB0041055 (Phytocassane B)

3D PDB for HMDB0041055 (Phytocassane B)

SMILES for HMDB0041055 (Phytocassane B)

INCHI for HMDB0041055 (Phytocassane B)

Structure for HMDB0041055 (Phytocassane B)

3D Structure for HMDB0041055 (Phytocassane B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra