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Showing metabocard for Artemorin (HMDB0302701)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:53:38 UTC
Update Date2021-09-23 19:53:40 UTC
HMDB IDHMDB0302701
Secondary Accession NumbersNone
Metabolite Identification
Common NameArtemorin
DescriptionArtemorin is a member of the class of compounds known as terpene lactones. Terpene lactones are prenol lipids containing a lactone ring. Artemorin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Artemorin is a bitter tasting compound found in sweet bay, which makes artemorin a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302701 (Artemorin)


  Mrv0541 02241221192D          

 18 19  0  0  1  0            999 V2000
    1.9139    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  6  0  0  0
  5 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 18  1  1  0  0  0
M  END
Download

3D MOL for HMDB0302701 (Artemorin)

HMDB0302701
     RDKit          3D
Artemorin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.1667   -0.5958    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.1856    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    0.4314   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.2652   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    1.1726   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.8470   -1.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3622    2.0740   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    2.3198    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    3.7683    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.3416    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    0.2211   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.0526    0.6685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1830   -1.7424    0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -2.0032    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -2.9669    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -1.9855   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.5599   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.2490   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2026   -0.5129    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.0338    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    0.5164   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.9942   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    3.7612    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    4.0589    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    4.4291   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.9815    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.8473    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.3557   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.2573   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -0.8509    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400   -1.6601   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -3.7174    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.0010    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -3.0635   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.4515   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.3508   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -2.3711   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.2887    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18  6  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  1
 13 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  1
M  END
Download

3D SDF for HMDB0302701 (Artemorin)


  Mrv0541 02241221192D          

 18 19  0  0  1  0            999 V2000
    1.9139    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  6  0  0  0
  5 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 18  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302701

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1

> <INCHI_KEY>
JNHKVMWTQCZYHK-CVZWCJCVSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.009157557429205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,7R,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.6432892500000005

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.35965208608954

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3292869406839278

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
70.38939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artemorin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302701 (Artemorin)

HMDB0302701
     RDKit          3D
Artemorin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.1667   -0.5958    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.1856    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    0.4314   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.2652   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    1.1726   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.8470   -1.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3622    2.0740   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    2.3198    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    3.7683    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.3416    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    0.2211   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.0526    0.6685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1830   -1.7424    0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -2.0032    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -2.9669    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -1.9855   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.5599   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.2490   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2026   -0.5129    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.0338    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    0.5164   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.9942   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    3.7612    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    4.0589    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    4.4291   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.9815    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.8473    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    0.3557   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.2573   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -0.8509    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400   -1.6601   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -3.7174    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.0010    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -3.0635   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.4515   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.3508   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -2.3711   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.2887    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18  6  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  1
 13 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  1
M  END
Download

PDB for HMDB0302701 (Artemorin)

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       3.573   1.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.910   0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.465  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    2                                                       
CONECT   13   10                                                            
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    4                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0302701 (Artemorin)

COMPND    HMDB0302701
HETATM    1  C1  UNL     1       3.167  -0.596   1.415  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.653  -0.186   0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.309   0.431  -0.865  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.547   0.265  -1.151  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.369   1.173  -1.513  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.030   0.847  -1.095  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.362   2.074  -0.704  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.680   2.320   0.046  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.122   3.768   0.251  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.538   1.342   0.763  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.061   0.221  -0.095  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.955  -1.053   0.668  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.183  -1.742   0.700  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.945  -2.003   0.199  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.567  -2.967   1.028  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.300  -1.985  -1.135  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.125  -1.560  -0.942  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.205  -0.249  -0.145  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.203  -0.513   1.632  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.513  -1.034   2.155  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.553   0.516  -2.075  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.835   2.994  -1.141  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.208   3.761   0.010  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.016   4.059   1.299  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.640   4.429  -0.474  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.071   0.982   1.726  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.477   1.847   1.161  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.157   0.356  -0.352  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.552   0.257  -1.052  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.730  -0.851   1.758  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.640  -1.660  -0.159  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.184  -3.717   0.752  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.024  -3.001   2.010  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.259  -3.063  -1.475  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.846  -1.452  -1.905  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.604  -1.351  -1.920  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.665  -2.371  -0.426  1.00  0.00           H  
HETATM   38  H20 UNL     1       0.643  -0.289   0.768  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   18
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   18   21
CONECT    7    8    8   22
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   13   14   30
CONECT   13   31
CONECT   14   15   15   16
CONECT   15   32   33
CONECT   16   17   34   35
CONECT   17   18   36   37
CONECT   18   38
END
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SMILES for HMDB0302701 (Artemorin)

C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1
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INCHI for HMDB0302701 (Artemorin)

InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H20O3
Average Molecular Weight248.3175
Monoisotopic Molecular Weight248.141244506
IUPAC Name(3aS,7R,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one
Traditional Nameartemorin
CAS Registry NumberNot Available
SMILES
C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1
InChI Identifier
InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1
InChI KeyJNHKVMWTQCZYHK-CVZWCJCVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Germacrane sesquiterpenoid
  • Sesquiterpenoid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.09ALOGPS
logP2.64ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)18.36ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.39 m³·mol⁻¹ChemAxon
Polarizability27.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+160.45332859911
AllCCS[M+H-H2O]+156.65132859911
AllCCS[M+Na]+165.00432859911
AllCCS[M+NH4]+163.98732859911
AllCCS[M-H]-162.50432859911
AllCCS[M+Na-2H]-162.69732859911
AllCCS[M+HCOO]-163.02332859911
DeepCCS[M+H]+169.87730932474
DeepCCS[M-H]-167.530932474
DeepCCS[M-2H]-201.81130932474
DeepCCS[M+Na]+177.03830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 10V, Positive-QTOFsplash10-001j-0290000000-71e2c61840797dfdf1cb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 20V, Positive-QTOFsplash10-0561-0960000000-022eb427be4e7b6602382016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 40V, Positive-QTOFsplash10-0uy3-9300000000-88918799a46759603a002016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 10V, Negative-QTOFsplash10-0002-0090000000-e9ba1605b3cb31ba09582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 20V, Negative-QTOFsplash10-0f92-0190000000-96e66320f3be3d511f482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 40V, Negative-QTOFsplash10-0v0a-9720000000-29127d3cf22e4b1a156a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 10V, Positive-QTOFsplash10-000t-0090000000-b149f63144c7094d91cd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 20V, Positive-QTOFsplash10-001i-0290000000-ea3ffd5923d44ad47dbc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 40V, Positive-QTOFsplash10-0a5i-0910000000-8b1151f6143176872e422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 10V, Negative-QTOFsplash10-0002-0090000000-9a86e0abe0e5ea6910072021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 20V, Negative-QTOFsplash10-004j-0590000000-58aee1afd27ddf932dd12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemorin 40V, Negative-QTOFsplash10-00b9-3930000000-621dd49ec171b1bcc21e2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005871
KNApSAcK IDC00003222
Chemspider ID4444775
KEGG Compound IDC09345
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281428
PDB IDNot Available
ChEBI ID2853
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available