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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:35:03 UTC

Update Date

2021-09-23 06:35:04 UTC

HMDB ID

HMDB0302101

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oryzalexin C

Description

Oryzalexin c is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Oryzalexin c is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oryzalexin c can be found in rice, which makes oryzalexin c a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302101
     RDKit          3D
Oryzalexin C
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.2100    1.5823   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.6745   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.0408   -0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8448   -0.6257    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.1076    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.9919   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.0544    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    3.1911    0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.8993    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.5897   -0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1620    0.2702   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.5439   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -0.3521   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -0.7126    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -0.5081    1.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.0129    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.8751   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.4928    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384   -0.3606    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.3028   -0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4422   -1.4562   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -1.0770   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    1.8610    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    2.0477   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    0.3886   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -0.4508    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -0.2341    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -1.7213    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.0509    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    2.7445   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    2.0296    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.7012   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    2.2400   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.0164    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    1.3622   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.3447   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.2810   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -0.4274   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -2.3570    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -2.7927    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -2.5951    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.1099   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.2172    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -1.3687    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.0683    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.1773   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -1.6983    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -2.3144   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.6650   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.9216   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  3  1  0
 20  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  6
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  6
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
M  END

  Mrv0541 02241221062D          

 24 26  0  0  1  0            999 V2000
    3.4766   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    1.6253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2892    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    0.8003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3333    0.3878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6188    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 11 19  1  6  0  0  0
  5 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  1  0  0  0
 10 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302101

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@](C)(C=C)C=C1C(=O)C[C@]1([H])C(C)(C)C(=O)CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1

> <INCHI_KEY>
IOCKHKBAJGJHFL-FCNFAXOHSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.040554505242724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-dione

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.540925257333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.50729541416693

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2497160052156815

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
90.004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthrene-2,9-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302101
     RDKit          3D
Oryzalexin C
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.2100    1.5823   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.6745   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.0408   -0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8448   -0.6257    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.1076    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.9919   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.0544    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    3.1911    0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.8993    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.5897   -0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1620    0.2702   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.5439   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -0.3521   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -0.7126    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -0.5081    1.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.0129    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.8751   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.4928    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384   -0.3606    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.3028   -0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4422   -1.4562   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -1.0770   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    1.8610    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    2.0477   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    0.3886   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -0.4508    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -0.2341    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -1.7213    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.0509    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    2.7445   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    2.0296    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.7012   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    2.2400   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.0164    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    1.3622   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.3447   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.2810   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -0.4274   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -2.3570    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -2.7927    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -2.5951    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.1099   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.2172    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -1.3687    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.0683    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.1773   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -1.6983    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -2.3144   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.6650   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.9216   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  3  1  0
 20  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  6
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  6
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.490  -1.586   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.156  -0.816   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.156   0.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.490   1.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.490   3.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.007   2.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.996   3.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.156   3.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.822   3.034   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.822   1.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.489   0.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.155   1.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.179   0.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.179  -0.816   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.512  -1.586   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.155  -1.586   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.489  -0.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.822  -1.586   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.489   2.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.017   4.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.155  -3.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.179  -2.356   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.489  -2.356   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.822  -0.046   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   20                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11   24                                             
CONECT   11   10   12   17   19                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21   22                                             
CONECT   17   16   11   18   23                                             
CONECT   18   17    2                                                       
CONECT   19   11                                                            
CONECT   20    5                                                            
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0302101
HETATM    1  C1  UNL     1       5.210   1.582  -0.313  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.477   0.675  -0.913  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.356   0.041  -0.187  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.845  -0.626   1.091  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.368   1.108   0.111  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.066   0.992  -0.012  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.124   2.054   0.287  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.606   3.191   0.587  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.335   1.899   0.264  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.711   0.590  -0.384  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.162   0.270  -0.301  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.946   1.544  -0.118  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.620  -0.352  -1.621  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.390  -0.713   0.764  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.128  -0.508   1.699  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.679  -2.013   0.684  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.374  -1.875  -0.082  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.820  -0.493   0.183  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.638  -0.361   1.680  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.521  -0.303  -0.484  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.442  -1.456  -0.318  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.750  -1.077  -1.028  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.996   1.861   0.698  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.045   2.048  -0.868  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.684   0.389  -1.926  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.163  -0.451   1.944  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.841  -0.234   1.394  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.972  -1.721   0.968  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.759   2.051   0.454  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.739   2.745  -0.366  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.804   2.030   1.268  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.447   0.701  -1.476  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.635   2.240  -0.927  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.808   2.016   0.856  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.044   1.362  -0.305  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.089  -1.345  -1.461  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.366   0.281  -2.138  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.751  -0.427  -2.330  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.495  -2.357   1.720  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.316  -2.793   0.189  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.666  -2.595   0.382  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.465  -2.110  -1.141  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.475   0.217   2.146  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.673  -1.369   2.189  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.345   0.068   1.956  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.330  -0.177  -1.579  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.694  -1.698   0.720  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.024  -2.314  -0.880  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.506  -0.665  -2.028  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.451  -1.922  -1.047  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5   22
CONECT    4   26   27   28
CONECT    5    6    6   29
CONECT    6    7   20
CONECT    7    8    8    9
CONECT    9   10   30   31
CONECT   10   11   18   32
CONECT   11   12   13   14
CONECT   12   33   34   35
CONECT   13   36   37   38
CONECT   14   15   15   16
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   20
CONECT   19   43   44   45
CONECT   20   21   46
CONECT   21   22   47   48
CONECT   22   49   50
END

HMDB0302101
     RDKit          3D
Oryzalexin C
 50 52  0  0  0  0  0  0  0  0999 V2000
    5.2100    1.5823   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.6745   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.0408   -0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8448   -0.6257    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.1076    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.9919   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.0544    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    3.1911    0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.8993    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.5897   -0.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1620    0.2702   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.5439   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -0.3521   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -0.7126    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -0.5081    1.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.0129    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.8751   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.4928    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384   -0.3606    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.3028   -0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4422   -1.4562   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -1.0770   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    1.8610    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    2.0477   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    0.3886   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -0.4508    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -0.2341    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -1.7213    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.0509    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    2.7445   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    2.0296    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.7012   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    2.2400   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    2.0164    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    1.3622   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.3447   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.2810   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -0.4274   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -2.3570    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -2.7927    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -2.5951    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.1099   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.2172    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -1.3687    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.0683    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.1773   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -1.6983    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -2.3144   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.6650   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.9216   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  3  1  0
 20  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  6
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  6
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₂

Average Molecular Weight

300.4351

Monoisotopic Molecular Weight

300.20893014

IUPAC Name

(4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-dione

Traditional Name

(4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthrene-2,9-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@](C)(C=C)C=C1C(=O)C[C@]1([H])C(C)(C)C(=O)CC[C@@]21C

InChI Identifier

InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1

InChI Key

IOCKHKBAJGJHFL-FCNFAXOHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302101)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.38	ALOGPS
logP	4.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.51	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90 m³·mol⁻¹	ChemAxon
Polarizability	35.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	171.497	32859911
AllCCS	[M+Na]+	178.301	32859911
AllCCS	[M+NH4]+	177.475	32859911
AllCCS	[M-H]-	183.241	32859911
AllCCS	[M+Na-2H]-	183.531	32859911
AllCCS	[M+HCOO]-	183.987	32859911
DeepCCS	[M-2H]-	207.578	30932474
DeepCCS	[M+Na]+	182.503	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oryzalexin C,1TMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1	2409.4	Semi standard non polar	33892256
Oryzalexin C,1TMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1	2303.8	Standard non polar	33892256
Oryzalexin C,1TMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1	2831.7	Standard polar	33892256
Oryzalexin C,1TMS,isomer #2	C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2467.4	Semi standard non polar	33892256
Oryzalexin C,1TMS,isomer #2	C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2282.1	Standard non polar	33892256
Oryzalexin C,1TMS,isomer #2	C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2812.8	Standard polar	33892256
Oryzalexin C,2TMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2412.8	Semi standard non polar	33892256
Oryzalexin C,2TMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2308.1	Standard non polar	33892256
Oryzalexin C,2TMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@H]3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2890.5	Standard polar	33892256
Oryzalexin C,1TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1	2634.3	Semi standard non polar	33892256
Oryzalexin C,1TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1	2490.0	Standard non polar	33892256
Oryzalexin C,1TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1	2965.1	Standard polar	33892256
Oryzalexin C,1TBDMS,isomer #2	C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2693.5	Semi standard non polar	33892256
Oryzalexin C,1TBDMS,isomer #2	C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2496.6	Standard non polar	33892256
Oryzalexin C,1TBDMS,isomer #2	C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2944.4	Standard polar	33892256
Oryzalexin C,2TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2876.5	Semi standard non polar	33892256
Oryzalexin C,2TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	2647.0	Standard non polar	33892256
Oryzalexin C,2TBDMS,isomer #1	C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@H]3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]3(C)[C@@H]2CC1	3114.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 10V, Positive-QTOF	splash10-0udi-2069000000-5d848cc19d18afaf1d07	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 20V, Positive-QTOF	splash10-0ue9-4291000000-40a749863cf20b0c6ec0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 40V, Positive-QTOF	splash10-0udi-9030000000-339d91b04b6d6d8dd660	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 10V, Negative-QTOF	splash10-0002-0090000000-52f97b3915c57adaff6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 20V, Negative-QTOF	splash10-0002-0090000000-daa6fdaade502ffe800a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 40V, Negative-QTOF	splash10-00lu-6090000000-b65d16fa46273648f3c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 10V, Positive-QTOF	splash10-0udi-0039000000-65f07e5cccbf7539cfda	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 20V, Positive-QTOF	splash10-0ue9-0292000000-00996df83f1c6e065376	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 40V, Positive-QTOF	splash10-001j-9840000000-4605f60981efd31c4ba0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 10V, Negative-QTOF	splash10-0002-0090000000-344a11f406f20d02412c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 20V, Negative-QTOF	splash10-0002-0090000000-c1e8cf5f5b627a09d941	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin C 40V, Negative-QTOF	splash10-0002-0090000000-37ae0773aba2e4f84a90	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001858

KNApSAcK ID

C00034091

Chemspider ID

153720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

176495

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Oryzalexin C (HMDB0302101)

MOL for HMDB0302101 (Oryzalexin C)

3D MOL for HMDB0302101 (Oryzalexin C)

3D SDF for HMDB0302101 (Oryzalexin C)

3D-SDF for HMDB0302101 (Oryzalexin C)

PDB for HMDB0302101 (Oryzalexin C)

3D PDB for HMDB0302101 (Oryzalexin C)

SMILES for HMDB0302101 (Oryzalexin C)

INCHI for HMDB0302101 (Oryzalexin C)

Structure for HMDB0302101 (Oryzalexin C)

3D Structure for HMDB0302101 (Oryzalexin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra