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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:12:51 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039687

Secondary Accession Numbers

HMDB39687

Metabolite Identification

Common Name

Oryzalexin S

Description

Oryzalexin S belongs to the class of organic compounds known as stemarane diterpenoids. These are diterpenoids with a structure characterized by a stemarane skeleton. Some characteristics include the bicyclic system C/D that is constituted by a bicyclo[3.2.1]octane fused to the bicyclic A/B system in a different fashion with respect to other tetracyclic diterpenes possessing the bicyclo[3.2.1]octane system. Moreover, the two contiguous quaternary carbon atoms, C(9) and C(10), are present, the former being a spirocyclic atom. Oxygenation can happen at positions C(2), C(7), C(13), C(17), C(18), and C(19). Oryzalexin S is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0039687
     RDKit          3D
Oryzalexin S
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2034    0.6826    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.3238    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.9671    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.0630    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.1898    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.1020    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.0472    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.0110    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    1.3843    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -0.6790    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.9473    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.7992   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -0.8294   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.1528   -3.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.7814   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.1879   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.5686   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.0933   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.3587    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.8146    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.7830   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -0.2685   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.2228   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    1.2906    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -0.2718    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.4157    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.0389    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    2.2177    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.4972    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.8164    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    2.1039    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.9393    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.1785    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    1.8631    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    1.9938   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.0346    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -0.8184    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.1335    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.3650   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.8528   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -1.8019   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.7606   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.8109   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.4376   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.7343   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    2.3771   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.7018   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -2.1748    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -1.2482    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -2.8382   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.7987    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -1.2076   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -1.0826   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.6482   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
 18  4  1  0
 16  7  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END


  Mrv0541 05061311192D          

 22 25  0  0  0  0            999 V2000
   -1.6166   -1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039687

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2CCC3C(C)(CO)CC(O)CC3(C)C22CCC1C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3

> <INCHI_KEY>
OXKYBEZXRLIPKC-UHFFFAOYSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39869848018277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadec-11-en-4-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.8907148113333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.473788016320071

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.857852834995601

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7022438213872473

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
90.16309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadec-11-en-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039687
     RDKit          3D
Oryzalexin S
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2034    0.6826    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.3238    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.9671    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.0630    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.1898    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.1020    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.0472    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.0110    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    1.3843    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -0.6790    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.9473    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.7992   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -0.8294   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.1528   -3.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.7814   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.1879   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.5686   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.0933   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.3587    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.8146    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.7830   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -0.2685   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.2228   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    1.2906    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -0.2718    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.4157    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.0389    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    2.2177    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.4972    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.8164    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    2.1039    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.9393    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.1785    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    1.8631    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    1.9938   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.0346    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -0.8184    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.1335    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.3650   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.8528   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -1.8019   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.7606   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.8109   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.4376   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.7343   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    2.3771   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.7018   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -2.1748    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -1.2482    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -2.8382   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.7987    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -1.2076   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -1.0826   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.6482   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
 18  4  1  0
 16  7  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 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      -3.018  -2.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.674  -2.836   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.661  -3.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.757   0.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.059  -0.581   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.402   0.147   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.875   0.373   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.157   1.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.673   3.051   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.231   2.692   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.635   1.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.711   1.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.414  -0.510   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.373  -2.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.978  -2.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.302  -1.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.308  -0.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.727   0.369   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.656   1.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.941   2.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.625  -4.033   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.063  -5.454   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   14   21                                             
CONECT    3    2                                                            
CONECT    4    5   13                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8   11   13   17                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11    7   10                                                       
CONECT   12   13                                                            
CONECT   13    4    7   12   14                                             
CONECT   14    2   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    7   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   10   18   20                                                  
CONECT   20   19                                                            
CONECT   21    2   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0039687
HETATM    1  C1  UNL     1       5.203   0.683   0.251  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.748   0.324   0.287  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.890   0.967   1.061  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.476   1.063   0.641  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.593   1.190   1.842  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.872   1.102   1.527  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.220   0.047   0.526  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.672  -0.011   0.260  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.313   1.384   0.226  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.314  -0.679   1.492  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.778  -1.947   1.642  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.103  -0.799  -0.918  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.194  -0.829  -2.080  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.592   0.153  -3.018  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.741  -0.781  -1.777  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.354   0.188  -0.699  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.371   1.569  -1.293  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.052  -0.093  -0.238  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.176  -1.359   0.552  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.615  -1.815   0.346  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.248  -0.783  -0.563  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.049  -0.269  -1.339  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.367   1.223  -0.726  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.502   1.291   1.104  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.759  -0.272   0.167  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.219   1.416   1.982  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.391   2.039   0.082  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.770   2.218   2.270  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.889   0.497   2.677  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.370   0.816   2.500  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.266   2.104   1.292  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.923  -0.939   0.993  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.405   1.179   0.025  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.291   1.863   1.220  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.948   1.994  -0.595  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.208  -0.035   2.384  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.393  -0.818   1.273  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.472  -2.133   2.561  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.089  -0.365  -1.264  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.383  -1.853  -0.618  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.379  -1.802  -2.630  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.258   0.761  -2.631  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.369  -1.811  -1.606  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.212  -0.438  -2.716  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.633   1.734  -1.785  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.508   2.377  -0.580  1.00  0.00           H  
HETATM   47  H25 UNL     1      -1.106   1.702  -2.103  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.510  -2.175   0.198  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.018  -1.248   1.629  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.683  -2.838  -0.045  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.183  -1.799   1.306  1.00  0.00           H  
HETATM   52  H30 UNL     1       4.019  -1.208  -1.218  1.00  0.00           H  
HETATM   53  H31 UNL     1       1.754  -1.083  -2.030  1.00  0.00           H  
HETATM   54  H32 UNL     1       2.358   0.648  -1.840  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   21
CONECT    3    4   26
CONECT    4    5   18   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   16   32
CONECT    8    9   10   12
CONECT    9   33   34   35
CONECT   10   11   36   37
CONECT   11   38
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43   44
CONECT   16   17   18
CONECT   17   45   46   47
CONECT   18   19   22
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52
CONECT   22   53   54
END

HMDB0039687
     RDKit          3D
Oryzalexin S
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2034    0.6826    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.3238    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.9671    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.0630    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.1898    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.1020    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.0472    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.0110    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    1.3843    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -0.6790    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.9473    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.7992   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -0.8294   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.1528   -3.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.7814   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.1879   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.5686   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.0933   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.3587    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.8146    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.7830   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -0.2685   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.2228   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    1.2906    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -0.2718    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.4157    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.0389    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    2.2177    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.4972    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.8164    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    2.1039    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.9393    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.1785    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    1.8631    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    1.9938   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.0346    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -0.8184    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -2.1335    2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.3650   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.8528   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -1.8019   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.7606   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.8109   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.4376   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.7343   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079    2.3771   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.7018   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -2.1748    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -1.2482    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -2.8382   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -1.7987    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -1.2076   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -1.0826   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.6482   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
 18  4  1  0
 16  7  1  0
 22 18  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oryzalexin S	MeSH

Chemical Formula

C₂₀H₃₂O₂

Average Molecular Weight

304.4669

Monoisotopic Molecular Weight

304.240230268

IUPAC Name

6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadec-11-en-4-ol

Traditional Name

6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadec-11-en-4-ol

CAS Registry Number

143437-61-0

SMILES

CC1=CC2CCC3C(C)(CO)CC(O)CC3(C)C22CCC1C2

InChI Identifier

InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3

InChI Key

OXKYBEZXRLIPKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stemarane diterpenoids. These are diterpenoids with a structure characterized by a stemarane skeleton. Some characteristics include the bicyclic system C/D that is constituted by a bicyclo[3.2.1]Octane fused to the bicyclic A/B system in a different fashion with respect to other tetracyclic diterpenes possessing the bicyclo[3.2.1]Octane system. Moreover, the two contiguous quaternary carbon atoms, C(9) and C(10), are present, the former being a spirocyclic atom. Oxygenation can happen at positions C(2), C(7), C(13), C(17), C(18), and C(19).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Stemarane diterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039687)
Cell membrane (HMDB: HMDB0039687)

Cellular substructure

Extracellular (HMDB: HMDB0039687)
Membrane (HMDB: HMDB0039687)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039687)

Source

Endogenous

Endogenous (HMDB: HMDB0039687)

Plant

Poaceae (HMDB: HMDB0039687)

Animal

Animal (HMDB: HMDB0039687)

Exogenous

Food

Food (HMDB: HMDB0039687)

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: HMDB0039687)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039687)

Cellular process

Cell signaling (HMDB: HMDB0039687)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039687)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039687)

Nutrient

Nutrient (HMDB: HMDB0039687)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039687)

Emulsifier (HMDB: HMDB0039687)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 °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	0.039 g/L	ALOGPS
logP	3.29	ALOGPS
logP	2.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.86	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.16 m³·mol⁻¹	ChemAxon
Polarizability	36.4 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]+	174.347	31661259
DarkChem	[M-H]-	168.315	31661259
DeepCCS	[M-2H]-	203.97	30932474
DeepCCS	[M+Na]+	179.197	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.7	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oryzalexin S	CC1=CC2CCC3C(C)(CO)CC(O)CC3(C)C22CCC1C2	3185.2	Standard polar	33892256
Oryzalexin S	CC1=CC2CCC3C(C)(CO)CC(O)CC3(C)C22CCC1C2	2555.3	Standard non polar	33892256
Oryzalexin S	CC1=CC2CCC3C(C)(CO)CC(O)CC3(C)C22CCC1C2	2650.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oryzalexin S,1TMS,isomer #1	CC1=CC2CCC3C(C)(CO[Si](C)(C)C)CC(O)CC3(C)C23CCC1C3	2652.4	Semi standard non polar	33892256
Oryzalexin S,1TMS,isomer #2	CC1=CC2CCC3C(C)(CO)CC(O[Si](C)(C)C)CC3(C)C23CCC1C3	2679.9	Semi standard non polar	33892256
Oryzalexin S,2TMS,isomer #1	CC1=CC2CCC3C(C)(CO[Si](C)(C)C)CC(O[Si](C)(C)C)CC3(C)C23CCC1C3	2614.0	Semi standard non polar	33892256
Oryzalexin S,1TBDMS,isomer #1	CC1=CC2CCC3C(C)(CO[Si](C)(C)C(C)(C)C)CC(O)CC3(C)C23CCC1C3	2926.9	Semi standard non polar	33892256
Oryzalexin S,1TBDMS,isomer #2	CC1=CC2CCC3C(C)(CO)CC(O[Si](C)(C)C(C)(C)C)CC3(C)C23CCC1C3	2944.1	Semi standard non polar	33892256
Oryzalexin S,2TBDMS,isomer #1	CC1=CC2CCC3C(C)(CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)C23CCC1C3	3187.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzalexin S GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0190000000-603e0728b5db01debdd1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzalexin S GC-MS (2 TMS) - 70eV, Positive	splash10-0089-3204900000-1eb136131382c8b88090	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzalexin S 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 - Oryzalexin S 10V, Positive-QTOF	splash10-052r-0093000000-8ee3e221977ae897ad90	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 20V, Positive-QTOF	splash10-00kr-0291000000-b6d823ca5a74f9d8e5fe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 40V, Positive-QTOF	splash10-0ab9-2890000000-73ec1fc6818f4a8f64d9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 10V, Negative-QTOF	splash10-0udi-0059000000-6e89d1c357ee83f1e0b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 20V, Negative-QTOF	splash10-0uki-0094000000-87df66f66aaed1635831	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 40V, Negative-QTOF	splash10-0ab9-2090000000-68cd27ab63d99696a6c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 10V, Negative-QTOF	splash10-0udi-0009000000-f9d10b76ade80bd401ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 20V, Negative-QTOF	splash10-0udi-0009000000-f9d10b76ade80bd401ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 40V, Negative-QTOF	splash10-0udi-0029000000-ba82d2073277201b6876	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 10V, Positive-QTOF	splash10-0a4i-0039000000-cd959db1ee176e534cea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 20V, Positive-QTOF	splash10-052r-2963000000-426c8fc29b2bdf1b4642	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin S 40V, Positive-QTOF	splash10-014l-5921000000-7f573bfa9779318bec45	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019316

KNApSAcK ID

C00000889

Chemspider ID

24784788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752705

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 Oryzalexin S (HMDB0039687)

MOL for HMDB0039687 (Oryzalexin S)

3D MOL for HMDB0039687 (Oryzalexin S)

3D SDF for HMDB0039687 (Oryzalexin S)

3D-SDF for HMDB0039687 (Oryzalexin S)

PDB for HMDB0039687 (Oryzalexin S)

3D PDB for HMDB0039687 (Oryzalexin S)

SMILES for HMDB0039687 (Oryzalexin S)

INCHI for HMDB0039687 (Oryzalexin S)

Structure for HMDB0039687 (Oryzalexin S)

3D Structure for HMDB0039687 (Oryzalexin S)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra