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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:56 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031096

Secondary Accession Numbers

HMDB31096

Metabolite Identification

Common Name

Neotussilagolactone

Description

Neotussilagolactone 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 Neotussilagolactone.

Structure

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

HMDB0031096
     RDKit          3D
Neotussilagolactone
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.9509   -2.0593   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -1.2775   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.1543    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.3729   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    0.4036    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -0.0602    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.9438   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.9673    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    0.4480    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    1.5280   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    0.3773   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.8748    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    0.4408    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    1.3754    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    1.1213    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    2.8148    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.0216    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -1.3284   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -1.9139    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -2.1772    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.9564   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -0.7303   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.8652   -2.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -0.7496   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.5118   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -2.9034   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.8968   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -0.4938    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    1.3403   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.9975    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    0.5968    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.6360    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    2.3794    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    1.7429   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316    0.5242   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367    0.2329    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.5442   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    1.9289    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    1.3102   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    0.3658    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    0.8665    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    2.0401    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    3.4533    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    3.0492   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    2.9153    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.5735    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -2.1885    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.2822    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   -2.8630    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839   -2.7618   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    0.3151   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.1959   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -2.5813   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END


  Mrv0541 05061305432D          

 25 26  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  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
    0.7145   -1.2375    0.0000 C   0  0  0  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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031096

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C(C)=C\C(=O)OC1C=C(C(C)C)C2C(COC(=O)\C2=C/C)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-7-13(5)9-19(22)25-18-10-16(12(3)4)20-15(8-2)21(23)24-11-17(20)14(18)6/h8-10,12,17-18,20H,6-7,11H2,1-5H3/b13-9+,15-8-

> <INCHI_KEY>
DGIQURYKMOLFSK-VERMXVBFSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47638628847487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-4-ethylidene-8-methylidene-3-oxo-5-(propan-2-yl)-3,4,4a,7,8,8a-hexahydro-1H-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.725613034666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.549489895387102

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
99.972

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-ethylidene-5-isopropyl-8-methylidene-3-oxo-1,4a,7,8a-tetrahydro-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031096
     RDKit          3D
Neotussilagolactone
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.9509   -2.0593   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -1.2775   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.1543    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.3729   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    0.4036    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -0.0602    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.9438   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.9673    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    0.4480    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    1.5280   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    0.3773   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.8748    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    0.4408    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    1.3754    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    1.1213    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    2.8148    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.0216    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -1.3284   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -1.9139    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -2.1772    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.9564   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -0.7303   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.8652   -2.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -0.7496   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.5118   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -2.9034   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.8968   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -0.4938    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    1.3403   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.9975    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    0.5968    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.6360    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    2.3794    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    1.7429   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316    0.5242   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367    0.2329    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.5442   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    1.9289    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    1.3102   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    0.3658    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    0.8665    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    2.0401    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    3.4533    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    3.0492   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    2.9153    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.5735    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -2.1885    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.2822    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   -2.8630    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839   -2.7618   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    0.3151   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.1959   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -2.5813   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7    1   13                                                       
CONECT    8    2   15                                                       
CONECT    9   13   19                                                       
CONECT   10   16   18                                                       
CONECT   11   17   24                                                       
CONECT   12    3    4   16                                                  
CONECT   13    5    7    9                                                  
CONECT   14    6   17   18                                                  
CONECT   15    8   20   21                                                  
CONECT   16   10   12   20                                                  
CONECT   17   11   14   20                                                  
CONECT   18   10   14   25                                                  
CONECT   19    9   22   25                                                  
CONECT   20   15   16   17                                                  
CONECT   21   15   23   24                                                  
CONECT   22   19                                                            
CONECT   23   21                                                            
CONECT   24   11   21                                                       
CONECT   25   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0031096
HETATM    1  C1  UNL     1       0.951  -2.059  -1.379  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.039  -1.278  -0.850  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.448  -0.154   0.018  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.635   0.373  -0.524  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.802   0.404   0.235  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.714  -0.060   1.401  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.051   0.944  -0.297  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.147   0.967   0.431  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.178   0.448   1.829  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.434   1.528  -0.129  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.427   0.377  -0.078  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.618   0.875   0.145  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.873   0.441   0.201  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.027   1.375   0.329  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.790   1.121   1.610  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.548   2.815   0.376  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.142  -1.022   0.132  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.578  -1.328  -0.105  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.338  -1.914   0.801  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.757  -2.177   0.468  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.132  -0.956  -1.397  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.364  -0.730  -1.492  1.00  0.00           O  
HETATM   23  O4  UNL     1      -3.268  -0.865  -2.486  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.870  -0.750  -2.340  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.392  -1.512  -1.114  1.00  0.00           C  
HETATM   26  H1  UNL     1       0.721  -2.903  -2.026  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.012  -1.897  -1.192  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.657  -0.494   1.068  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.120   1.340  -1.298  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.479   0.997   2.472  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.208   0.597   2.269  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.911  -0.636   1.879  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.732   2.379   0.487  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.252   1.743  -1.184  1.00  0.00           H  
HETATM   35  H10 UNL     1       8.232   0.524  -0.818  1.00  0.00           H  
HETATM   36  H11 UNL     1       7.837   0.233   0.944  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.875  -0.544  -0.336  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.434   1.929   0.192  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.733   1.310  -0.520  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.268   0.366   2.233  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.860   0.866   1.424  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.838   2.040   2.264  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.438   3.453   0.580  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.082   3.049  -0.593  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.885   2.915   1.243  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.724  -1.573   0.980  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.899  -2.188   1.772  1.00  0.00           H  
HETATM   48  H23 UNL     1      -6.398  -1.282   0.527  1.00  0.00           H  
HETATM   49  H24 UNL     1      -6.149  -2.863   1.278  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.884  -2.762  -0.467  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.528   0.315  -2.313  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.413  -1.196  -3.245  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.632  -2.581  -1.292  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   25
CONECT    3    4   12   28
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30   31   32
CONECT   10   11   33   34
CONECT   11   35   36   37
CONECT   12   13   13   38
CONECT   13   14   17
CONECT   14   15   16   39
CONECT   15   40   41   42
CONECT   16   43   44   45
CONECT   17   18   25   46
CONECT   18   19   19   21
CONECT   19   20   47
CONECT   20   48   49   50
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   51   52
CONECT   25   53
END

HMDB0031096
     RDKit          3D
Neotussilagolactone
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.9509   -2.0593   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -1.2775   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.1543    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.3729   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    0.4036    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -0.0602    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.9438   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.9673    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    0.4480    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    1.5280   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    0.3773   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.8748    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    0.4408    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    1.3754    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    1.1213    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    2.8148    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.0216    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -1.3284   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -1.9139    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -2.1772    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.9564   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -0.7303   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.8652   -2.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -0.7496   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -1.5118   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -2.9034   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.8968   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -0.4938    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    1.3403   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.9975    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    0.5968    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.6360    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    2.3794    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    1.7429   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316    0.5242   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367    0.2329    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.5442   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    1.9289    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    1.3102   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    0.3658    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    0.8665    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    2.0401    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    3.4533    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    3.0492   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    2.9153    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.5735    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -2.1885    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.2822    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   -2.8630    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839   -2.7618   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    0.3151   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.1959   -3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -2.5813   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Ethylidene-8-methylidene-3-oxo-5-(propan-2-yl)-3,4,4a,7,8,8a-hexahydro-1H-2-benzopyran-7-yl (2E)-3-methylpent-2-enoic acid	HMDB

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.4446

Monoisotopic Molecular Weight

344.198759384

IUPAC Name

(4Z)-4-ethylidene-8-methylidene-3-oxo-5-(propan-2-yl)-3,4,4a,7,8,8a-hexahydro-1H-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate

Traditional Name

(4Z)-4-ethylidene-5-isopropyl-8-methylidene-3-oxo-1,4a,7,8a-tetrahydro-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate

CAS Registry Number

189389-03-5

SMILES

CC\C(C)=C\C(=O)OC1C=C(C(C)C)C2C(COC(=O)\C2=C/C)C1=C

InChI Identifier

InChI=1S/C21H28O4/c1-7-13(5)9-19(22)25-18-10-16(12(3)4)20-15(8-2)21(23)24-11-17(20)14(18)6/h8-10,12,17-18,20H,6-7,11H2,1-5H3/b13-9+,15-8-

InChI Key

DGIQURYKMOLFSK-VERMXVBFSA-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
Benzopyran
Bicyclic monoterpenoid
P-menthane monoterpenoid
Monoterpenoid
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031096)
Cell membrane (HMDB: HMDB0031096)

Cellular substructure

Extracellular (HMDB: HMDB0031096)
Membrane (HMDB: HMDB0031096)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031096)

Source

Endogenous

Endogenous (HMDB: HMDB0031096)

Plant

Plant (HMDB: HMDB0031096)

Animal

Animal (HMDB: HMDB0031096)

Exogenous

Food

Food (HMDB: HMDB0031096)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031096)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031096)

Cellular process

Cell signaling (HMDB: HMDB0031096)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031096)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031096)

Nutrient

Nutrient (HMDB: HMDB0031096)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031096)

Emulsifier (HMDB: HMDB0031096)

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	5.17	ALOGPS
logP	4.73	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.97 m³·mol⁻¹	ChemAxon
Polarizability	38.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.079	31661259
DarkChem	[M-H]-	183.913	31661259
DeepCCS	[M+H]+	194.854	30932474
DeepCCS	[M-H]-	191.929	30932474
DeepCCS	[M-2H]-	227.07	30932474
DeepCCS	[M+Na]+	203.361	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neotussilagolactone	CC\C(C)=C\C(=O)OC1C=C(C(C)C)C2C(COC(=O)\C2=C/C)C1=C	3635.6	Standard polar	33892256
Neotussilagolactone	CC\C(C)=C\C(=O)OC1C=C(C(C)C)C2C(COC(=O)\C2=C/C)C1=C	2469.6	Standard non polar	33892256
Neotussilagolactone	CC\C(C)=C\C(=O)OC1C=C(C(C)C)C2C(COC(=O)\C2=C/C)C1=C	2435.4	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 - Neotussilagolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-9367000000-38cf2de0547edfb8eda2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotussilagolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neotussilagolactone 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 - Neotussilagolactone 10V, Positive-QTOF	splash10-052b-9067000000-a8d39b75fd1c018a00ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 20V, Positive-QTOF	splash10-0pb9-9110000000-06337e9047deafe3c1a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 40V, Positive-QTOF	splash10-0pb9-9110000000-1578fc0d6ab68cc75f6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 10V, Negative-QTOF	splash10-0007-3079000000-3abdebb395ae2538b24a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 20V, Negative-QTOF	splash10-0002-4193000000-b580d7ac4f583e682f62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 40V, Negative-QTOF	splash10-0hi2-8980000000-3ba0cee62708ad66e036	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 10V, Negative-QTOF	splash10-0002-0092000000-c0c27551e89df46f24b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 20V, Negative-QTOF	splash10-0002-4291000000-407dc6d8cb0145d93efe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 40V, Negative-QTOF	splash10-0002-4790000000-eb95891ab678e6f91b12	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 10V, Positive-QTOF	splash10-0012-0891000000-303183a9a6cac900137a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 20V, Positive-QTOF	splash10-05nb-0590000000-0e3c3ef79d34fdb4370c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neotussilagolactone 40V, Positive-QTOF	splash10-052f-8920000000-49800baa3f643a661ff1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003101

KNApSAcK ID

C00057196

Chemspider ID

35013316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751132

PDB ID

Not Available

ChEBI ID

174653

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824691

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 Neotussilagolactone (HMDB0031096)

MOL for HMDB0031096 (Neotussilagolactone)

3D MOL for HMDB0031096 (Neotussilagolactone)

3D SDF for HMDB0031096 (Neotussilagolactone)

3D-SDF for HMDB0031096 (Neotussilagolactone)

PDB for HMDB0031096 (Neotussilagolactone)

3D PDB for HMDB0031096 (Neotussilagolactone)

SMILES for HMDB0031096 (Neotussilagolactone)

INCHI for HMDB0031096 (Neotussilagolactone)

Structure for HMDB0031096 (Neotussilagolactone)

3D Structure for HMDB0031096 (Neotussilagolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra