Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:14:16 UTC

Update Date

2021-09-24 02:14:16 UTC

HMDB ID

HMDB0303483

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Ethylrosmanol

Description

7-ethylrosmanol is a member of the class of compounds known as diterpene lactones. Diterpene lactones are diterpenoids containing a lactone moiety. 7-ethylrosmanol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-ethylrosmanol can be found in common sage and rosemary, which makes 7-ethylrosmanol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241218352D          

 27 30  0  0  0  0            999 V2000
   -0.3532    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    2.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  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 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0303483
     RDKit          3D
7-Ethylrosmanol
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.4891    4.1905    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    3.7263   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    2.4399   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    1.6154    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    0.3939    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    0.5995    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.4387   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.0472   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    0.5955    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.0382   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -1.6615   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -2.7736   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.9428   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -3.2304   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -0.9065    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -1.0096    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -2.2727    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -2.8178    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -1.7998   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.3731   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.0972    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.4582   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -0.0528   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.2571    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    0.9307    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -0.2404    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.6798    3.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    5.3116    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    3.7659    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    4.1086    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    4.2007   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    4.3268    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.1565    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.5750    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.8943   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.7814    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.5076    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -0.2244    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -2.0305   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -0.6482   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -1.1518   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -3.6784   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -3.7631   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -3.0223    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.0410    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -3.3534    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -3.6122   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -2.0572   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.8350   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -0.8538    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    0.8814    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.0961    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.6235   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.4381   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.0967   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.0106   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    2.0782    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  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
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24  4  1  0
 15  5  1  0
 23 16  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
M  END


  Mrv0541 02241218352D          

 27 30  0  0  0  0            999 V2000
   -0.3532    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    2.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  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 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303483

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3

> <INCHI_KEY>
HEUIVINVBVPWCU-UHFFFAOYSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.025456030131224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.578278723666665

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.849957833907016

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.178519861432273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192369937435191

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
102.21339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-ethoxy-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303483
     RDKit          3D
7-Ethylrosmanol
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.4891    4.1905    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    3.7263   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    2.4399   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    1.6154    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    0.3939    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    0.5995    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.4387   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.0472   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    0.5955    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.0382   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -1.6615   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -2.7736   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.9428   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -3.2304   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -0.9065    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -1.0096    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -2.2727    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -2.8178    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -1.7998   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.3731   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.0972    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.4582   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -0.0528   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.2571    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    0.9307    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -0.2404    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.6798    3.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    5.3116    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    3.7659    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    4.1086    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    4.2007   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    4.3268    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.1565    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.5750    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.8943   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.7814    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.5076    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -0.2244    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -2.0305   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -0.6482   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -1.1518   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -3.6784   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -3.7631   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -3.0223    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.0410    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -3.3534    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -3.6122   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -2.0572   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.8350   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -0.8538    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    0.8814    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.0961    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.6235   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.4381   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.0967   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.0106   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    2.0782    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  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
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24  4  1  0
 15  5  1  0
 23 16  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  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      -0.659   1.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.659   0.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.672  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   1.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.672   2.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.993  -0.482   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.993  -2.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.659  -2.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.672  -2.024   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.330   0.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.669  -0.482   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.669  -2.024   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.330  -2.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.993   1.057   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.330   1.827   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.659  -1.257   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.001  -2.796   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.099  -4.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.560  -4.133   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.993   2.594   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.672   4.133   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.335   2.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.669   1.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.335   4.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.335  -2.024   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.669  -2.794   0.000  0.00  0.00           C+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    1    5   22                                                  
CONECT    7    2    8   11   15                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10   17                                                  
CONECT   10    3    9   18                                                  
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    8   13   19   20                                             
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17    9   15                                                       
CONECT   18   10   26                                                       
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21    1                                                            
CONECT   22    6                                                            
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0303483
HETATM    1  C1  UNL     1       1.489   4.190   0.508  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.341   3.726  -0.312  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.086   2.440  -0.514  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.160   1.615   0.608  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.708   0.394   0.460  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.031   0.599   0.176  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.894  -0.439  -0.237  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.254  -0.047  -0.666  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.891   0.596   0.604  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.061  -1.038  -1.350  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.362  -1.661  -0.340  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.136  -2.774  -0.760  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.001  -1.943  -0.049  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.609  -3.230  -0.190  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.195  -0.907   0.351  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.214  -1.010   0.775  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.875  -2.273   1.025  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.838  -2.818   0.013  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.404  -1.800  -0.915  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.317  -0.373  -0.425  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.323  -0.097   0.661  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.771   0.458  -1.645  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.919  -0.053  -0.134  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.650   1.257   0.561  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.968   0.931   1.897  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.270  -0.240   2.112  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.744  -0.680   3.163  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.645   5.312   0.355  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.467   3.766   0.309  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.283   4.109   1.621  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.508   4.201  -1.350  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.550   4.327   0.056  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.030   2.156   1.504  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.488   1.575   0.262  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.191   0.894  -1.360  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.164   0.781   1.389  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.464   1.508   0.394  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.594  -0.224   1.011  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.208  -2.030  -0.928  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.143  -0.648  -1.459  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.656  -1.152  -2.406  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.762  -3.678  -0.835  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.126  -3.763  -0.095  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.282  -3.022   1.527  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.634  -2.041   1.921  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.711  -3.353   0.482  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.369  -3.612  -0.603  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.462  -2.057  -1.194  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.798  -1.835  -1.871  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.118  -0.854   0.558  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.822   0.881   0.457  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.962  -0.096   1.674  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.876   0.623  -1.565  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.273   1.438  -1.681  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.610  -0.097  -2.597  1.00  0.00           H  
HETATM   56  H29 UNL     1      -1.373  -0.011  -1.120  1.00  0.00           H  
HETATM   57  H30 UNL     1      -2.244   2.078   0.167  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4
CONECT    4    5   24   33
CONECT    5    6    6   15
CONECT    6    7   34
CONECT    7    8   11   11
CONECT    8    9   10   35
CONECT    9   36   37   38
CONECT   10   39   40   41
CONECT   11   12   13
CONECT   12   42
CONECT   13   14   15   15
CONECT   14   43
CONECT   15   16
CONECT   16   17   23   26
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   22   23
CONECT   21   50   51   52
CONECT   22   53   54   55
CONECT   23   24   56
CONECT   24   25   57
CONECT   25   26
CONECT   26   27   27
END

HMDB0303483
     RDKit          3D
7-Ethylrosmanol
 57 60  0  0  0  0  0  0  0  0999 V2000
    1.4891    4.1905    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    3.7263   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    2.4399   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    1.6154    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    0.3939    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    0.5995    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.4387   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.0472   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    0.5955    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.0382   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -1.6615   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -2.7736   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -1.9428   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -3.2304   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -0.9065    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -1.0096    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -2.2727    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -2.8178    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -1.7998   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.3731   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.0972    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.4582   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -0.0528   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.2571    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    0.9307    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -0.2404    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.6798    3.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    5.3116    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    3.7659    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    4.1086    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    4.2007   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    4.3268    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.1565    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.5750    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.8943   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.7814    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.5076    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -0.2244    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -2.0305   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -0.6482   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -1.1518   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -3.6784   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -3.7631   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -3.0223    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.0410    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -3.3534    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -3.6122   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -2.0572   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.8350   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -0.8538    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    0.8814    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.0961    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.6235   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.4381   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.0967   -2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -0.0106   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    2.0782    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  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
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24  4  1  0
 15  5  1  0
 23 16  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₅

Average Molecular Weight

374.4706

Monoisotopic Molecular Weight

374.20932407

IUPAC Name

8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

Traditional Name

8-ethoxy-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

CAS Registry Number

Not Available

SMILES

CCOC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

InChI Identifier

InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3

InChI Key

HEUIVINVBVPWCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Phenanthrene
Benzoxepine
Tetralin
1-hydroxy-4-unsubstituted benzenoid
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Rosemary (FooDB: FOOD00159)
Common sage (FooDB: FOOD00165)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.44	ALOGPS
logP	4.58	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.21 m³·mol⁻¹	ChemAxon
Polarizability	41.03 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
AllCCS	[M+H]+	188.912	32859911
AllCCS	[M+H-H2O]+	186.278	32859911
AllCCS	[M+Na]+	192.036	32859911
AllCCS	[M+NH4]+	191.34	32859911
AllCCS	[M-H]-	197.368	32859911
AllCCS	[M+Na-2H]-	197.755	32859911
AllCCS	[M+HCOO]-	198.328	32859911
DeepCCS	[M-2H]-	229.446	30932474
DeepCCS	[M+Na]+	204.941	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 10V, Positive-QTOF	splash10-004i-0009000000-9aa02ede41c616185379	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 20V, Positive-QTOF	splash10-005a-2109000000-64979f4c06bfa2e24090	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 40V, Positive-QTOF	splash10-05fr-7968000000-26a12a77c25c0f79f62c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 10V, Negative-QTOF	splash10-00di-0009000000-6b72054ca55b72a09bfc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 20V, Negative-QTOF	splash10-00dj-0009000000-617ffb4fe58f6bf2546f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 40V, Negative-QTOF	splash10-0udj-2229000000-2873681997244d5e34f6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 10V, Positive-QTOF	splash10-004i-0009000000-143d5ee59a23eca015e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 20V, Positive-QTOF	splash10-004i-0029000000-8b7e668a5ed179b1ee88	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 40V, Positive-QTOF	splash10-0900-0933000000-de7cba57f750945fb7b2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 10V, Negative-QTOF	splash10-00di-0009000000-8a0dc7c397d45c2dbeac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 20V, Negative-QTOF	splash10-00di-0009000000-6648e26c57b8142961f7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethylrosmanol 40V, Negative-QTOF	splash10-00dj-0119000000-ff5b366fe76b25d36b61	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014573

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

500133

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7-Ethylrosmanol (HMDB0303483)

MOL for HMDB0303483 (7-Ethylrosmanol)

3D MOL for HMDB0303483 (7-Ethylrosmanol)

3D SDF for HMDB0303483 (7-Ethylrosmanol)

3D-SDF for HMDB0303483 (7-Ethylrosmanol)

PDB for HMDB0303483 (7-Ethylrosmanol)

3D PDB for HMDB0303483 (7-Ethylrosmanol)

SMILES for HMDB0303483 (7-Ethylrosmanol)

INCHI for HMDB0303483 (7-Ethylrosmanol)

Structure for HMDB0303483 (7-Ethylrosmanol)

3D Structure for HMDB0303483 (7-Ethylrosmanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra