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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:21:29 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035379

Secondary Accession Numbers

HMDB35379

Metabolite Identification

Common Name

Sterebin E

Description

Sterebin E belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Sterebin E.

Structure

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

HMDB0035379
     RDKit          3D
Sterebin E
 58 59  0  0  0  0  0  0  0  0999 V2000
    3.9645    1.1612   -2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.1492   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    1.7103    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    1.8079    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    1.1705    2.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.5571   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.0277   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.6292   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.1386   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.6351    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -2.5586   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.6163    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -3.5384   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.5187    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -2.1162    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.4129    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.6966    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    1.2487    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    0.1610    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    1.7355   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    2.3755   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.4665   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    0.0128   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -0.5698   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.0077   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    0.2385   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    1.3642   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    2.1529   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    1.3986    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.9032    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.2424    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.5411    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -0.0285   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.4619    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -3.7292   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -2.4616    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -2.1613   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -3.4800   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -3.2078    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -3.2621   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.1477    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -2.7122    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.8294   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.4873    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    0.6030    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    2.2247    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    1.0606    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.2413    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -0.5028    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    1.2429   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    2.5249    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    3.0703   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    3.0936    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    1.7669   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.7154   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -1.4987   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.5899   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.1848   -2.7801 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
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  8  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END


  Mrv0541 02241208062D          

 24 25  0  0  0  0            999 V2000
   -2.4991   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035379

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C\CO)\C=C\C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-13(9-12-21)7-8-14-19(4)11-6-10-18(2,3)16(19)15(22)17(23)20(14,5)24/h7-9,14-17,21-24H,6,10-12H2,1-5H3/b8-7+,13-9-

> <INCHI_KEY>
RMAJUEUHZWCNQM-UFVXJIOISA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.4816

> <EXACT_MASS>
338.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.169336122978876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,4a,8,8-tetramethyl-decahydronaphthalene-1,2,3-triol

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.7579738916666652

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.227196289987546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.908864036498784

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1707916529964235

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
97.72099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,4a,8,8-tetramethyl-hexahydro-1H-naphthalene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035379
     RDKit          3D
Sterebin E
 58 59  0  0  0  0  0  0  0  0999 V2000
    3.9645    1.1612   -2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.1492   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    1.7103    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    1.8079    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    1.1705    2.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.5571   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.0277   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.6292   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.1386   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.6351    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -2.5586   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.6163    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -3.5384   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.5187    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -2.1162    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.4129    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.6966    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    1.2487    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    0.1610    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    1.7355   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    2.3755   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.4665   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    0.0128   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -0.5698   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.0077   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    0.2385   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    1.3642   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    2.1529   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    1.3986    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.9032    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.2424    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.5411    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -0.0285   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.4619    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -3.7292   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -2.4616    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -2.1613   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -3.4800   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -3.2078    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -3.2621   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.1477    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -2.7122    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.8294   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.4873    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    0.6030    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    2.2247    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    1.0606    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.2413    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -0.5028    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    1.2429   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    2.5249    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    3.0703   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    3.0936    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    1.7669   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.7154   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -1.4987   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.5899   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.1848   -2.7801 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
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  8  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.665  -2.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.665  -0.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.333  -0.009   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001   0.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -2.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.663  -3.086   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.663  -4.621   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.663  -0.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.663   1.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666   2.306   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.666   3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.669   4.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.998   4.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.328   3.849   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.665   4.621   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.316  -4.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.330  -3.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.337  -4.265   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.195   0.679   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.666  -0.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.674  -2.314   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.003  -3.081   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.185  -1.035   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7                                                            
CONECT    9    4   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    1    6   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    9   20   22   24                                             
CONECT   22    7   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0035379
HETATM    1  C1  UNL     1       3.964   1.161  -2.019  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.630   1.149  -0.547  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.496   1.710   0.264  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.364   1.808   1.732  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.416   1.171   2.395  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.433   0.557  -0.057  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.517  -0.028  -0.840  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.300  -0.629  -0.332  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.253  -2.139  -0.472  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.594  -2.635   0.087  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.208  -2.559  -1.787  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.894  -2.616   0.363  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.699  -3.538  -0.344  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.710  -1.519   0.969  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.930  -2.116   1.378  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.069  -0.413   0.007  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.700   0.697   0.809  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.855   1.249   1.888  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.979   0.161   1.433  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.123   1.735  -0.209  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.868   2.375  -0.705  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.779   1.466  -1.090  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.976   0.013  -0.898  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.244  -0.570  -2.299  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.673   2.008  -2.245  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.498   0.239  -2.306  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.059   1.364  -2.602  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.407   2.153  -0.168  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.441   1.399   2.140  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.361   2.903   1.970  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.429   0.242   2.081  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.187   0.541   0.987  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.736  -0.029  -1.894  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.275  -0.462   0.777  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.624  -3.729  -0.174  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.662  -2.462   1.168  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.394  -2.161  -0.505  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.508  -3.480  -1.870  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.469  -3.208   1.211  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.641  -3.262  -0.295  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.265  -1.148   1.916  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.710  -2.712   2.145  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.929  -0.829  -0.604  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.824   1.487   1.639  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.934   0.603   2.805  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.326   2.225   2.211  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.650   1.061   1.542  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.834  -0.241   2.439  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.489  -0.503   0.725  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.651   1.243  -1.041  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.730   2.525   0.289  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.178   3.070  -1.542  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.539   3.094   0.105  1.00  0.00           H  
HETATM   54  H30 UNL     1       0.159   1.767  -0.530  1.00  0.00           H  
HETATM   55  H31 UNL     1      -0.489   1.715  -2.158  1.00  0.00           H  
HETATM   56  H32 UNL     1      -1.821  -1.499  -2.248  1.00  0.00           H  
HETATM   57  H33 UNL     1      -0.349  -0.590  -2.915  1.00  0.00           H  
HETATM   58  H34 UNL     1      -1.937   0.185  -2.780  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    6
CONECT    3    4   28
CONECT    4    5   29   30
CONECT    5   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9   23   34
CONECT    9   10   11   12
CONECT   10   35   36   37
CONECT   11   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   23   43
CONECT   17   18   19   20
CONECT   18   44   45   46
CONECT   19   47   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24
CONECT   24   56   57   58
END

HMDB0035379
     RDKit          3D
Sterebin E
 58 59  0  0  0  0  0  0  0  0999 V2000
    3.9645    1.1612   -2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.1492   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    1.7103    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    1.8079    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    1.1705    2.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.5571   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.0277   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.6292   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.1386   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.6351    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -2.5586   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.6163    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -3.5384   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.5187    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -2.1162    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.4129    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.6966    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    1.2487    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    0.1610    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    1.7355   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    2.3755   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.4665   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    0.0128   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -0.5698   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.0077   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    0.2385   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    1.3642   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    2.1529   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    1.3986    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.9032    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.2424    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.5411    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -0.0285   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.4619    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -3.7292   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -2.4616    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -2.1613   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -3.4800   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -3.2078    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -3.2621   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.1477    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -2.7122    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.8294   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.4873    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    0.6030    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    2.2247    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    1.0606    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.2413    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -0.5028    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    1.2429   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    2.5249    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    3.0703   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    3.0936    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    1.7669   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.7154   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -1.4987   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.5899   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.1848   -2.7801 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
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  8  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₄

Average Molecular Weight

338.4816

Monoisotopic Molecular Weight

338.245709576

IUPAC Name

4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,4a,8,8-tetramethyl-decahydronaphthalene-1,2,3-triol

Traditional Name

4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,4a,8,8-tetramethyl-hexahydro-1H-naphthalene-1,2,3-triol

CAS Registry Number

114343-74-7

SMILES

C\C(=C\CO)\C=C\C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C

InChI Identifier

InChI=1S/C20H34O4/c1-13(9-12-21)7-8-14-19(4)11-6-10-18(2,3)16(19)15(22)17(23)20(14,5)24/h7-9,14-17,21-24H,6,10-12H2,1-5H3/b8-7+,13-9-

InChI Key

RMAJUEUHZWCNQM-UFVXJIOISA-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

Diterpenoid
Labdane diterpenoid
Fatty alcohol
Fatty acyl
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035379)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035379)

Source

Endogenous

Endogenous (HMDB: HMDB0035379)

Animal

Animal (HMDB: HMDB0035379)

Exogenous

Food

Food (HMDB: HMDB0035379)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035379)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035379)

Cellular process

Cell signaling (HMDB: HMDB0035379)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035379)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035379)

Nutrient

Nutrient (HMDB: HMDB0035379)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035379)

Emulsifier (HMDB: HMDB0035379)

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	9.16 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	2.32	ALOGPS
logP	1.76	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.72 m³·mol⁻¹	ChemAxon
Polarizability	39.17 Å³	ChemAxon
Number of Rings	2	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]+	182.367	31661259
DarkChem	[M-H]-	172.946	31661259
DeepCCS	[M-2H]-	218.573	30932474
DeepCCS	[M+Na]+	193.8	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	188.7	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sterebin E	C\C(=C\CO)\C=C\C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C	3587.0	Standard polar	33892256
Sterebin E	C\C(=C\CO)\C=C\C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C	2647.7	Standard non polar	33892256
Sterebin E	C\C(=C\CO)\C=C\C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C	2756.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sterebin E,1TMS,isomer #1	CC(=C/CO[Si](C)(C)C)/C=C/C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C	2935.1	Semi standard non polar	33892256
Sterebin E,1TMS,isomer #2	CC(=C/CO)/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C	2854.1	Semi standard non polar	33892256
Sterebin E,1TMS,isomer #3	CC(=C/CO)/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O)C2C(C)(C)CCCC21C	2835.2	Semi standard non polar	33892256
Sterebin E,1TMS,isomer #4	CC(=C/CO)/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C	2846.0	Semi standard non polar	33892256
Sterebin E,2TMS,isomer #1	CC(=C/CO[Si](C)(C)C)/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C	2884.0	Semi standard non polar	33892256
Sterebin E,2TMS,isomer #2	CC(=C/CO[Si](C)(C)C)/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O)C2C(C)(C)CCCC21C	2852.9	Semi standard non polar	33892256
Sterebin E,2TMS,isomer #3	CC(=C/CO[Si](C)(C)C)/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C	2867.0	Semi standard non polar	33892256
Sterebin E,2TMS,isomer #4	CC(=C/CO)/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O)C1(C)O[Si](C)(C)C	2791.1	Semi standard non polar	33892256
Sterebin E,2TMS,isomer #5	CC(=C/CO)/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C	2799.6	Semi standard non polar	33892256
Sterebin E,2TMS,isomer #6	CC(=C/CO)/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C	2785.8	Semi standard non polar	33892256
Sterebin E,3TMS,isomer #1	CC(=C/CO[Si](C)(C)C)/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O)C1(C)O[Si](C)(C)C	2836.4	Semi standard non polar	33892256
Sterebin E,3TMS,isomer #2	CC(=C/CO[Si](C)(C)C)/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C	2842.2	Semi standard non polar	33892256
Sterebin E,3TMS,isomer #3	CC(=C/CO[Si](C)(C)C)/C=C/C1C(C)(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C	2820.2	Semi standard non polar	33892256
Sterebin E,3TMS,isomer #4	CC(=C/CO)/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C	2811.8	Semi standard non polar	33892256
Sterebin E,4TMS,isomer #1	CC(=C/CO[Si](C)(C)C)/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C	2848.5	Semi standard non polar	33892256
Sterebin E,1TBDMS,isomer #1	CC(=C/CO[Si](C)(C)C(C)(C)C)/C=C/C1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C	3182.8	Semi standard non polar	33892256
Sterebin E,1TBDMS,isomer #2	CC(=C/CO)/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C(C)(C)C	3088.3	Semi standard non polar	33892256
Sterebin E,1TBDMS,isomer #3	CC(=C/CO)/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCCC21C	3062.6	Semi standard non polar	33892256
Sterebin E,1TBDMS,isomer #4	CC(=C/CO)/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C	3087.5	Semi standard non polar	33892256
Sterebin E,2TBDMS,isomer #1	CC(=C/CO[Si](C)(C)C(C)(C)C)/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C(C)(C)C	3329.2	Semi standard non polar	33892256
Sterebin E,2TBDMS,isomer #2	CC(=C/CO[Si](C)(C)C(C)(C)C)/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCCC21C	3302.2	Semi standard non polar	33892256
Sterebin E,2TBDMS,isomer #3	CC(=C/CO[Si](C)(C)C(C)(C)C)/C=C/C1C(C)(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C	3339.3	Semi standard non polar	33892256
Sterebin E,2TBDMS,isomer #4	CC(=C/CO)/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O)C1(C)O[Si](C)(C)C(C)(C)C	3247.1	Semi standard non polar	33892256
Sterebin E,2TBDMS,isomer #5	CC(=C/CO)/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C	3251.3	Semi standard non polar	33892256
Sterebin E,2TBDMS,isomer #6	CC(=C/CO)/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C	3257.5	Semi standard non polar	33892256
Sterebin E,3TBDMS,isomer #1	CC(=C/CO[Si](C)(C)C(C)(C)C)/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O)C1(C)O[Si](C)(C)C(C)(C)C	3492.4	Semi standard non polar	33892256
Sterebin E,3TBDMS,isomer #2	CC(=C/CO[Si](C)(C)C(C)(C)C)/C=C/C1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C	3495.1	Semi standard non polar	33892256
Sterebin E,3TBDMS,isomer #3	CC(=C/CO[Si](C)(C)C(C)(C)C)/C=C/C1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C	3484.7	Semi standard non polar	33892256
Sterebin E,3TBDMS,isomer #4	CC(=C/CO)/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C	3476.6	Semi standard non polar	33892256
Sterebin E,4TBDMS,isomer #1	CC(=C/CO[Si](C)(C)C(C)(C)C)/C=C/C1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C	3709.5	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 - Sterebin E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-1695000000-502519a0ee5b910f3aee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sterebin E GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1102249000-c50c50b6781c2f39b896	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sterebin E 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 - Sterebin E 10V, Positive-QTOF	splash10-0fki-1029000000-35174a83a2d704a9e4b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 20V, Positive-QTOF	splash10-0ul0-9088000000-992dc66c21be5f1924be	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 40V, Positive-QTOF	splash10-014i-9110000000-672d284d352257269fd8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 10V, Negative-QTOF	splash10-000i-0019000000-a7bd91de52568c6c6a66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 20V, Negative-QTOF	splash10-05n0-0049000000-fa3dc9efcd7cab45de98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 40V, Negative-QTOF	splash10-0006-2092000000-9324a66cd1946558ef52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 10V, Positive-QTOF	splash10-0fki-1319000000-68b6aceb1e7b83882777	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 20V, Positive-QTOF	splash10-0fk9-4943000000-32fb2fa093b4d4bf2a7c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 40V, Positive-QTOF	splash10-000l-8910000000-29217ae51bcb83ef301b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 10V, Negative-QTOF	splash10-000i-0019000000-8c6442c620622b74bcc9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 20V, Negative-QTOF	splash10-000i-0019000000-405684508f610ae5a7c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sterebin E 40V, Negative-QTOF	splash10-002o-2090000000-6b545d500e553c980c66	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB014053

KNApSAcK ID

C00022737

Chemspider ID

35013916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751729

PDB ID

Not Available

ChEBI ID

171881

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849531

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 Sterebin E (HMDB0035379)

MOL for HMDB0035379 (Sterebin E)

3D MOL for HMDB0035379 (Sterebin E)

3D SDF for HMDB0035379 (Sterebin E)

3D-SDF for HMDB0035379 (Sterebin E)

PDB for HMDB0035379 (Sterebin E)

3D PDB for HMDB0035379 (Sterebin E)

SMILES for HMDB0035379 (Sterebin E)

INCHI for HMDB0035379 (Sterebin E)

Structure for HMDB0035379 (Sterebin E)

3D Structure for HMDB0035379 (Sterebin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra