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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:32 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032895

Secondary Accession Numbers

HMDB32895

Metabolite Identification

Common Name

3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide

Description

3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide.

Structure

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


  Mrv0541 02241208172D          

 25 27  0  0  0  0            999 V2000
    1.7783   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  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  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  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0032895
     RDKit          3D
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.8679   -0.1628   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.9240   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -1.2961   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -2.0827    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.9604    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.3303    1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.2605   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.0563    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.5581    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.3288    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    1.8552    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    3.7159    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    4.7411    1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    3.7037   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.4176   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.9296   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    0.5158   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.0475   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -1.0829   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.8518    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.8479    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.9411    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -0.2698    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -0.4457   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -1.6788   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.6245   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.8176   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    0.1574   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -1.1824   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250   -2.0942   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -1.5444    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -3.0805    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.3085    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    2.7126    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.5519    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.0172    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    2.1907   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.0499    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    2.5202   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    0.5894   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.9042   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.2544   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0303   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -2.0885   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.1521    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -2.7226    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -2.0450    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.7805    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.8201    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.3873    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.8468   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -2.6160   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -1.6123   -2.0481 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  8  1  0
 15  9  1  0
 24 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
M  END


  Mrv0541 02241208172D          

 25 27  0  0  0  0            999 V2000
    1.7783   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  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  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  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032895

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6-

> <INCHI_KEY>
VHVVIDFLXPOQAK-POHAHGRESA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85406507779528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.511252198666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.016744467041168

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.161127702028036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8264819158893175

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
93.9326

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032895
     RDKit          3D
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.8679   -0.1628   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.9240   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -1.2961   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -2.0827    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.9604    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.3303    1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.2605   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.0563    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.5581    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.3288    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    1.8552    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    3.7159    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    4.7411    1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    3.7037   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.4176   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.9296   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    0.5158   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.0475   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -1.0829   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.8518    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.8479    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.9411    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -0.2698    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -0.4457   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -1.6788   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.6245   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.8176   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    0.1574   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -1.1824   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250   -2.0942   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -1.5444    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -3.0805    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.3085    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    2.7126    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.5519    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.0172    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    2.1907   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.0499    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    2.5202   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    0.5894   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.9042   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.2544   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0303   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -2.0885   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.1521    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -2.7226    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -2.0450    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.7805    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.8201    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.3873    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.8468   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -2.6160   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -1.6123   -2.0481 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  8  1  0
 15  9  1  0
 24 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  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       3.319  -0.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.845   1.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.379   1.886   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.045   1.116   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.045  -0.885   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.780  -1.886   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.287   0.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.287   1.886   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.622   1.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.622  -0.423   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.288   1.116   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.954   1.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.954   3.426   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.622   4.196   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.287   3.426   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.045   4.196   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.379   3.426   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.845   3.903   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.748   2.656   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.288   2.656   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.780  -3.426   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.114  -1.116   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.445  -4.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.114  -4.196   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.889  -3.426   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5   21   22                                                  
CONECT    7    8                                                            
CONECT    8    4    7    9   15                                             
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    9   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    8   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    3   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19    2   18   20                                                  
CONECT   20   19                                                            
CONECT   21    6   23   24                                                  
CONECT   22    6                                                            
CONECT   23   21   25                                                       
CONECT   24   21                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0032895
HETATM    1  C1  UNL     1      -2.868  -0.163  -2.394  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.893  -0.924  -1.694  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.726  -1.296  -0.452  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.774  -2.083   0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.513  -0.960   0.250  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.386  -1.330   1.445  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.442  -0.261  -0.247  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.270   0.056   0.460  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.284   1.558   0.553  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.836   2.329   1.462  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.616   1.855   2.666  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.554   3.716   1.129  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.941   4.741   1.799  1.00  0.00           O  
HETATM   14  O4  UNL     1       0.194   3.704  -0.023  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.347   2.418  -0.434  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.753   1.930  -0.631  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.607   0.516  -1.150  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.884   0.048  -1.761  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.555  -1.083  -1.067  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.412  -0.852   0.396  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.165  -1.848   1.055  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.980  -0.941   0.861  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.885  -0.270   2.182  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.995  -0.446  -0.177  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.599  -1.679  -0.995  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.895  -0.625  -2.503  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.741   0.818  -1.846  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.173   0.157  -3.421  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.803  -1.182  -2.214  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.725  -2.094  -0.253  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.930  -1.544   1.256  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.361  -3.080   0.520  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.264  -0.308   1.504  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.742   2.713   3.360  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.649   1.552   2.367  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.047   1.017   3.093  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.171   2.191  -1.420  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.412   2.050   0.219  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.182   2.520  -1.478  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.877   0.589  -2.010  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.599   0.904  -1.790  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.783  -0.254  -2.845  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.644  -1.030  -1.310  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.223  -2.088  -1.377  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.797   0.152   0.650  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.728  -2.723   0.823  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.815  -2.045   1.055  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.160  -0.780   2.885  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.699   0.820   2.146  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.865  -0.387   2.698  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.496  -1.847  -1.000  1.00  0.00           H  
HETATM   52  H27 UNL     1       1.029  -2.616  -0.585  1.00  0.00           H  
HETATM   53  H28 UNL     1       0.909  -1.612  -2.048  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   29
CONECT    3    4    5
CONECT    4   30   31   32
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   24   33
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   11   34   35   36
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   37
CONECT   16   17   38   39
CONECT   17   18   24   40
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   22   45
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48   49   50
CONECT   24   25
CONECT   25   51   52   53
END

HMDB0032895
     RDKit          3D
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.8679   -0.1628   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.9240   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -1.2961   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -2.0827    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.9604    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.3303    1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.2605   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.0563    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.5581    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.3288    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    1.8552    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    3.7159    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    4.7411    1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    3.7037   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.4176   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.9296   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    0.5158   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.0475   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -1.0829   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.8518    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.8479    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.9411    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -0.2698    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -0.4457   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -1.6788   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.6245   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.8176   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    0.1574   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -1.1824   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250   -2.0942   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   -1.5444    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -3.0805    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.3085    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    2.7126    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.5519    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.0172    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    2.1907   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.0499    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    2.5202   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    0.5894   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.9042   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.2544   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0303   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -2.0885   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.1521    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -2.7226    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -2.0450    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.7805    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.8201    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.3873    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.8468   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -2.6160   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -1.6123   -2.0481 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  8  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4ah,5H,6H,7H,8H,8ah,9H,9ah-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₀H₂₈O₅

Average Molecular Weight

348.4333

Monoisotopic Molecular Weight

348.193674006

IUPAC Name

6-hydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

6-hydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

199675-13-3

SMILES

C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C

InChI Identifier

InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6-

InChI Key

VHVVIDFLXPOQAK-POHAHGRESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Eremophilanolide or secoeremophilanolide
Sesquiterpenoid
Naphthofuran
Fatty acid ester
2-furanone
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032895)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032895)

Source

Endogenous

Endogenous (HMDB: HMDB0032895)

Plant

Plant (HMDB: HMDB0032895)

Animal

Animal (HMDB: HMDB0032895)

Exogenous

Food

Food (HMDB: HMDB0032895)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032895)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032895)

Cellular process

Cell signaling (HMDB: HMDB0032895)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032895)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032895)

Nutrient

Nutrient (HMDB: HMDB0032895)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	3.18	ALOGPS
logP	3.51	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.16	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.93 m³·mol⁻¹	ChemAxon
Polarizability	37.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.285	31661259
DarkChem	[M-H]-	178.454	31661259
DeepCCS	[M-2H]-	211.031	30932474
DeepCCS	[M+Na]+	186.259	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide	C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C	4100.2	Standard polar	33892256
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide	C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C	2669.4	Standard non polar	33892256
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide	C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C	2728.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide,1TMS,isomer #1	C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O[Si](C)(C)C)C(C)C21C	2750.8	Semi standard non polar	33892256
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide,1TBDMS,isomer #1	C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O[Si](C)(C)C(C)(C)C)C(C)C21C	2984.3	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 - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9344000000-3cf61bbdeaebfa9893c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide GC-MS (1 TMS) - 70eV, Positive	splash10-0a59-9124200000-edf94ed249b33525b01d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 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 - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 10V, Positive-QTOF	splash10-001j-2059000000-30696f9646447abdd9d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 20V, Positive-QTOF	splash10-003r-6291000000-c4371ed9f8b7aac2f5cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 40V, Positive-QTOF	splash10-0ue9-9210000000-ab6384415db199a50756	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 10V, Negative-QTOF	splash10-0002-0029000000-1f6db9e4ca417f275fb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 20V, Negative-QTOF	splash10-0002-6069000000-da8e73b81062e8b06f1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 40V, Negative-QTOF	splash10-0aba-6290000000-a97d3c1f2915660a1b6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 10V, Positive-QTOF	splash10-000t-0049000000-b9d38c84691f27c322fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 20V, Positive-QTOF	splash10-000t-0193000000-10f45543db1774d7dadc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 40V, Positive-QTOF	splash10-0bvi-5982000000-69fdfa21bd554c8a5b7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 10V, Negative-QTOF	splash10-0002-3019000000-88bfd3bfb97ec94df50f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 20V, Negative-QTOF	splash10-0002-9006000000-b4cd3a15efb91e784d4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide 40V, Negative-QTOF	splash10-0pb9-9000000000-f0e08da8c694a0536538	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020848

KNApSAcK ID

Not Available

Chemspider ID

35013514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751345

PDB ID

Not Available

ChEBI ID

175442

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 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide (HMDB0032895)

MOL for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

3D MOL for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

3D SDF for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

3D-SDF for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

PDB for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

3D PDB for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

SMILES for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

INCHI for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

Structure for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

3D Structure for HMDB0032895 (3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra