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

2012-09-11 17:51:40 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032770

Secondary Accession Numbers

HMDB32770

Metabolite Identification

Common Name

Eremopetasitenin C1

Description

Eremopetasitenin C1 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 significant number of articles have been published on Eremopetasitenin C1.

Structure

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

  Mrv0541 05061306412D          

 27 29  0  0  0  0            999 V2000
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25  6  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0032770
     RDKit          3D
Eremopetasitenin C1
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0663   -0.2363    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    0.1463    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.0424    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.6493   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.3230    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.8395    1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.1056   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.3868   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.4557   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    2.0826   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.9207   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.9858   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    3.7852   -3.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    2.8535   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    1.9565   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    2.6983    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    3.3464    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.7957   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -0.1853    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -1.2779    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -2.0646    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -1.8932    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -2.9717    2.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -1.9660    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.4390    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -0.7374   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.1160   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -1.0425    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627    0.6281    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -0.6284   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.5838    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.9014   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    0.0375   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.6335   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.8347    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.8601   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    2.5309   -3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    2.2236   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    4.0593   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    2.6682    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    3.9799    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    1.1616   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    0.3528   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    0.3934    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.8053    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.9141   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -3.1544    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -1.7427    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.9438    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -3.2154    3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.7926    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -3.5688    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -2.1458    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -2.2262   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.2389   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -1.5396   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.9231   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 15  9  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

  Mrv0541 05061306412D          

 27 29  0  0  0  0            999 V2000
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25  6  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032770

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+

> <INCHI_KEY>
BMPRGPGLZWJNOP-YRNVUSSQSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.4593

> <EXACT_MASS>
378.204238692

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65461626271549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.7359931946666665

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.936706305222039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8264846620958792

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
100.26149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032770
     RDKit          3D
Eremopetasitenin C1
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0663   -0.2363    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    0.1463    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.0424    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.6493   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.3230    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.8395    1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.1056   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.3868   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.4557   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    2.0826   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.9207   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.9858   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    3.7852   -3.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    2.8535   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    1.9565   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    2.6983    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    3.3464    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.7957   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -0.1853    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -1.2779    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -2.0646    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -1.8932    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -2.9717    2.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -1.9660    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.4390    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -0.7374   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.1160   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -1.0425    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627    0.6281    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -0.6284   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.5838    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.9014   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    0.0375   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.6335   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.8347    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.8601   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    2.5309   -3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    2.2236   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    4.0593   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    2.6682    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    3.9799    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    1.1616   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    0.3528   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    0.3934    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.8053    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.9141   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -3.1544    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -1.7427    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.9438    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -3.2154    3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.7926    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -3.5688    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -2.1458    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -2.2262   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.2389   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -1.5396   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.9231   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 15  9  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  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      -0.137  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   5.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.371  -0.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.036   0.541   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   20                                                            
CONECT    6   25                                                            
CONECT    7    1   11                                                       
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10   14   21                                                       
CONECT   11    2    7   18                                                  
CONECT   12    3   16   19                                                  
CONECT   13    4   15   20                                                  
CONECT   14    8   10   20                                                  
CONECT   15    9   13   22                                                  
CONECT   16   12   17   21                                                  
CONECT   17   16   20   26                                                  
CONECT   18   11   23   26                                                  
CONECT   19   12   24   27                                                  
CONECT   20    5   13   14   17                                             
CONECT   21   10   16   25   27                                             
CONECT   22   15                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25    6   21                                                       
CONECT   26   17   18                                                       
CONECT   27   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0032770
HETATM    1  C1  UNL     1       6.066  -0.236   0.900  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.657   0.146   1.251  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.656  -0.042   0.406  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.974  -0.649  -0.912  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.290   0.323   0.733  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.959   0.840   1.831  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.283   0.106  -0.182  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.055   0.387  -0.043  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.532   1.456  -0.981  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.022   2.083  -1.976  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.407   1.921  -2.530  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.978   2.986  -2.518  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.842   3.785  -3.500  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.137   2.853  -1.793  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.912   1.957  -0.755  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.953   2.698   0.435  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.134   3.346   0.663  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.881   0.796  -0.691  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.368  -0.185   0.314  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.329  -1.278   0.626  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.860  -2.065   1.829  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.356  -1.893   2.011  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.822  -2.972   2.711  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.765  -1.966   0.597  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.632  -2.439   0.725  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.021  -0.737  -0.182  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.260  -1.116  -1.641  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.444  -1.043   1.576  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.763   0.628   1.052  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.134  -0.628  -0.120  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.492   0.584   2.227  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.020  -0.901  -1.462  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.574   0.037  -1.543  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.478  -1.633  -0.769  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.219   0.835   0.978  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.472   0.860  -2.862  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.482   2.531  -3.449  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.183   2.224  -1.832  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.417   4.059  -0.140  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.963   2.668   0.837  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.057   3.980   1.590  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.860   1.162  -0.380  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.022   0.353  -1.699  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.163   0.393   1.256  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.291  -0.805   0.912  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.536  -1.914  -0.245  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.020  -3.154   1.632  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.333  -1.743   2.771  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.091  -0.944   2.482  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.409  -3.215   3.466  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.353  -2.793   0.095  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.601  -3.569   0.796  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.130  -2.146   1.673  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.207  -2.226  -0.178  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.168  -0.239  -2.305  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.273  -1.540  -1.801  1.00  0.00           H  
HETATM   57  H30 UNL     1      -0.545  -1.923  -1.886  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   31
CONECT    3    4    5
CONECT    4   32   33   34
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   26   35
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   11   36   37   38
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   18
CONECT   16   17
CONECT   17   39   40   41
CONECT   18   19   42   43
CONECT   19   20   26   44
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   26   51
CONECT   25   52   53   54
CONECT   26   27
CONECT   27   55   56   57
END

HMDB0032770
     RDKit          3D
Eremopetasitenin C1
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0663   -0.2363    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    0.1463    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.0424    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.6493   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.3230    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.8395    1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.1056   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.3868   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.4557   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    2.0826   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.9207   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.9858   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    3.7852   -3.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    2.8535   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    1.9565   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    2.6983    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    3.3464    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.7957   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -0.1853    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -1.2779    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -2.0646    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -1.8932    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -2.9717    2.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -1.9660    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.4390    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -0.7374   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.1160   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -1.0425    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627    0.6281    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -0.6284   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.5838    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.9014   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    0.0375   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.6335   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.8347    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.8601   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    2.5309   -3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    2.2236   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    4.0593   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    2.6682    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    3.9799    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    1.1616   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    0.3528   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    0.3934    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.8053    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.9141   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -3.1544    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -1.7427    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.9438    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -3.2154    3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.7926    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -3.5688    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -2.1458    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -2.2262   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.2389   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -1.5396   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.9231   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 15  9  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₃₀O₆

Average Molecular Weight

378.4593

Monoisotopic Molecular Weight

378.204238692

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2

InChI Identifier

InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+

InChI Key

BMPRGPGLZWJNOP-YRNVUSSQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032770)

Source

Endogenous

Endogenous (HMDB: HMDB0032770)

Plant

Plant (HMDB: HMDB0032770)

Animal

Animal (HMDB: HMDB0032770)

Exogenous

Food

Food (HMDB: HMDB0032770)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0032770)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032770)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032770)

Lipid metabolism pathway (HMDB: HMDB0032770)

Cellular process

Cell signaling (HMDB: HMDB0032770)

Biochemical process

Lipid transport (HMDB: HMDB0032770)

Role

Biological role

Energy source (HMDB: HMDB0032770)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032770)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	2.88	ALOGPS
logP	3.74	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.26 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.377	31661259
DarkChem	[M-H]-	185.447	31661259
DeepCCS	[M-2H]-	228.52	30932474
DeepCCS	[M+Na]+	204.076	30932474
AllCCS	[M+H]+	189.9	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	192.9	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasitenin C1	COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2	4068.7	Standard polar	33892256
Eremopetasitenin C1	COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2	2627.1	Standard non polar	33892256
Eremopetasitenin C1	COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2	2682.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eremopetasitenin C1,1TMS,isomer #1	C/C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2(OC)CC2CCC(O[Si](C)(C)C)C(C)C21C	2773.7	Semi standard non polar	33892256
Eremopetasitenin C1,1TBDMS,isomer #1	C/C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2(OC)CC2CCC(O[Si](C)(C)C(C)(C)C)C(C)C21C	3004.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasitenin C1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8329000000-d560feb9bf47cfefc767	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasitenin C1 GC-MS (1 TMS) - 70eV, Positive	splash10-0a59-9113600000-e1af776cdd337f0285e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eremopetasitenin C1 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 - Eremopetasitenin C1 10V, Positive-QTOF	splash10-01t9-2039000000-224b0cad672cd8a6ced4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 20V, Positive-QTOF	splash10-06ur-9253000000-907fdc4c676ecbce5148	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 40V, Positive-QTOF	splash10-0f89-9400000000-39d73a57c9b3dea1d1d3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 10V, Negative-QTOF	splash10-004i-1019000000-df694dafbec2e4d64d87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 20V, Negative-QTOF	splash10-056s-5039000000-3c2652ce525f4b04f37b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 40V, Negative-QTOF	splash10-0k9t-5090000000-47596d3e871cb9b51cbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 10V, Negative-QTOF	splash10-002b-9004000000-77d3e6edfa18eaba670c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 20V, Negative-QTOF	splash10-004i-2059000000-9b4a4c52fc2d4c8afbe0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 40V, Negative-QTOF	splash10-0a4i-9000000000-9bedf8fdda1b3b5b814a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 10V, Positive-QTOF	splash10-004i-0419000000-7df353c6e18a521394e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 20V, Positive-QTOF	splash10-01t9-0094000000-c576f4a5df5517beb289	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eremopetasitenin C1 40V, Positive-QTOF	splash10-0a4i-8911000000-ccdff43206fef63e719e	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

FDB010738

KNApSAcK ID

C00049152

Chemspider ID

35013488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751301

PDB ID

Not Available

ChEBI ID

175861

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Eremopetasitenin C1 (HMDB0032770)

MOL for HMDB0032770 (Eremopetasitenin C1)

3D MOL for HMDB0032770 (Eremopetasitenin C1)

3D SDF for HMDB0032770 (Eremopetasitenin C1)

3D-SDF for HMDB0032770 (Eremopetasitenin C1)

PDB for HMDB0032770 (Eremopetasitenin C1)

3D PDB for HMDB0032770 (Eremopetasitenin C1)

SMILES for HMDB0032770 (Eremopetasitenin C1)

INCHI for HMDB0032770 (Eremopetasitenin C1)

Structure for HMDB0032770 (Eremopetasitenin C1)

3D Structure for HMDB0032770 (Eremopetasitenin C1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra