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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:55:56 UTC

Update Date

2022-03-07 02:54:41 UTC

HMDB ID

HMDB0035888

Secondary Accession Numbers

HMDB35888

Metabolite Identification

Common Name

Tyromycic acid

Description

Tyromycic acid, also known as tyromycate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Tyromycic acid.

Structure

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

  Mrv0541 02241210092D          

 33 36  0  0  0  0            999 V2000
   -2.2708   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -2.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0035888
     RDKit          3D
Tyromycic acid
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.0707    2.2787   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    0.9684    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3491   -1.4837    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -2.3420   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8257    0.9743   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2586    0.9507   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6089   -0.3999    2.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8360    2.8715    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -0.8648    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8778   -3.2264    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -3.4441    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -2.1149    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -1.9227   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3808    0.2221    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -1.1979    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.9870   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4842   -0.7508    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3395   -1.4989   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2758    1.3121    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8201    0.4506    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    1.9615    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0510    0.0302   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    1.8469   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9310    3.0348   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    2.6294    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.3965   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.5928    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.6552    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2440   -0.8210   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6229    1.3926    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5  6  1  0
  6  7  1  0
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 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
M  END

  Mrv0541 02241210092D          

 33 36  0  0  0  0            999 V2000
   -2.2708   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035888

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+

> <INCHI_KEY>
AQUHIKXTCOSRFY-KEBDBYFISA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.6686

> <EXACT_MASS>
452.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.035336692717046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enoic acid

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
7.099971169000001

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.635198846136838

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.852452401143215

> <JCHEM_PKA_STRONGEST_BASIC>
-7.47149360495432

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
136.5562

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035888
     RDKit          3D
Tyromycic acid
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.0707    2.2787   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    0.9684    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.0566    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    0.2539   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.2130   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -1.0953   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -2.2663   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.0294    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -2.4414    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -2.4166    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.4837    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -2.3420   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -0.8350    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -1.4654    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.6568    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -0.1206    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    0.2708    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4361   -1.0306    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    1.0492    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8257    0.9743   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    1.6110   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    0.9293   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    0.9922   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.9507   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    2.3035    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    0.5337    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.3732    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    0.8414    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.4961   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.1750   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    0.6903    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089   -0.3999    2.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384    1.6242    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    2.8466   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    2.0609   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    2.8715    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -0.8648    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -0.3896   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.3025   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    1.0717   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.4660   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -1.2720    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -2.0642   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -2.6508   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -3.1629   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -0.4668    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -2.6733    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -3.2264    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -3.4441    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -2.1149    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -1.9227   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -3.3145   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -2.5307   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -2.4639    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.2221    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -1.1979    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.9870   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4842   -0.7508    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3395   -1.4989   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -1.7459    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    1.3121    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8201    0.4506    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    1.9615    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    1.7981   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    0.0302   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    1.8469   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    0.0771   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    2.4092    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.0348   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    2.6294    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.3965   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.5928    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.6552    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.9084   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -0.8210   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.2988   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    1.3926    2.0189 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.239  -4.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.906  -5.356   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.571  -4.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.571  -3.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.906  -2.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.906  -0.737   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.571   0.038   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.218  -0.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.056   0.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.235   1.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.715   2.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.220   3.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.700   4.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.675   5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.210   5.063   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.690   6.527   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.698   2.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.725   1.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.243  -0.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.146  -1.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.243  -2.765   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.218  -2.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.072  -3.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.239  -1.502   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.239  -3.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.566  -2.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.894  -3.053   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.894  -4.585   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.237  -5.356   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.568  -6.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.566  -5.356   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.585  -6.527   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.237   3.915   0.000  0.00  0.00           O+0
CONECT    1    2   25   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   22                                             
CONECT    9    8                                                            
CONECT   10   11   18                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   33                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   10   17   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    1    5   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    1   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   15                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035888
HETATM    1  C1  UNL     1       7.071   2.279  -0.276  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.928   0.968   0.459  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.069   0.057   0.047  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.217   0.254  -1.126  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.750   0.213  -0.821  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.273  -1.095  -0.229  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.510  -2.266  -1.124  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.992  -1.029   0.493  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.686  -2.441   1.014  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.199  -2.417   1.294  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.349  -1.484   0.265  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.684  -2.342  -0.967  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.601  -0.835   0.640  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.529  -1.465   1.381  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.738  -0.657   1.666  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.187  -0.121   0.320  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.625   0.271   0.262  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.436  -1.031   0.210  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.107   1.049   1.441  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.826   0.974  -1.035  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.851   1.611  -1.179  1.00  0.00           O  
HETATM   22  C21 UNL     1      -4.851   0.929  -2.126  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.410   0.992  -1.687  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.259   0.951  -0.193  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.520   2.304   0.373  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.870   0.534   0.202  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.855   1.373   0.186  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.459   0.841   0.617  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.773  -0.496  -0.094  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.715  -0.175  -1.542  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.735   0.690   1.633  1.00  0.00           C  
HETATM   32  O2  UNL     1       7.609  -0.400   2.235  1.00  0.00           O  
HETATM   33  O3  UNL     1       8.638   1.624   2.083  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.110   2.847  -0.203  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.335   2.061  -1.322  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.836   2.871   0.248  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.008  -0.865   0.603  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.496  -0.390  -1.987  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.410   1.302  -1.501  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.533   1.072  -0.151  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.202   0.466  -1.777  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.047  -1.272   0.599  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.249  -2.064  -1.928  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.552  -2.651  -1.523  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.943  -3.163  -0.583  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.213  -0.467   1.465  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.237  -2.673   1.927  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.878  -3.226   0.281  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.244  -3.444   1.190  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.060  -2.115   2.327  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.561  -1.923  -1.503  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.031  -3.314  -0.560  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.175  -2.531  -1.605  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.343  -2.464   1.700  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.381   0.222   2.271  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.528  -1.198   2.178  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.070  -0.987  -0.398  1.00  0.00           H  
HETATM   58  H25 UNL     1      -7.484  -0.751   0.454  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.340  -1.499  -0.783  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.098  -1.746   0.964  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.276   1.312   2.160  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.820   0.451   2.080  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.695   1.962   1.165  1.00  0.00           H  
HETATM   64  H31 UNL     1      -5.015   1.798  -2.796  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.051   0.030  -2.779  1.00  0.00           H  
HETATM   66  H33 UNL     1      -2.859   1.847  -2.145  1.00  0.00           H  
HETATM   67  H34 UNL     1      -2.909   0.077  -2.086  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.109   2.409   1.398  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.931   3.035  -0.256  1.00  0.00           H  
HETATM   70  H37 UNL     1      -4.565   2.629   0.285  1.00  0.00           H  
HETATM   71  H38 UNL     1      -0.999   2.396  -0.130  1.00  0.00           H  
HETATM   72  H39 UNL     1       1.217   1.593   0.360  1.00  0.00           H  
HETATM   73  H40 UNL     1       0.520   0.655   1.703  1.00  0.00           H  
HETATM   74  H41 UNL     1       0.873   0.908  -1.717  1.00  0.00           H  
HETATM   75  H42 UNL     1       1.244  -0.821  -2.231  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.378  -0.299  -1.837  1.00  0.00           H  
HETATM   77  H44 UNL     1       9.623   1.393   2.019  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   31
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   29   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   29
CONECT   12   51   52   53
CONECT   13   14   14   26
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   24   57
CONECT   17   18   19   20
CONECT   18   58   59   60
CONECT   19   61   62   63
CONECT   20   21   21   22
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   27
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
CONECT   31   32   32   33
CONECT   33   77
END

HMDB0035888
     RDKit          3D
Tyromycic acid
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.0707    2.2787   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    0.9684    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.0566    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    0.2539   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.2130   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -1.0953   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -2.2663   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.0294    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -2.4414    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -2.4166    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.4837    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -2.3420   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -0.8350    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -1.4654    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.6568    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -0.1206    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    0.2708    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4361   -1.0306    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    1.0492    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8257    0.9743   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    1.6110   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507    0.9293   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    0.9922   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.9507   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    2.3035    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    0.5337    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.3732    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    0.8414    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.4961   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.1750   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    0.6903    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089   -0.3999    2.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384    1.6242    2.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    2.8466   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    2.0609   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    2.8715    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -0.8648    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -0.3896   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    1.3025   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    1.0717   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.4660   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -1.2720    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -2.0642   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -2.6508   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -3.1629   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -0.4668    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -2.6733    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -3.2264    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -3.4441    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -2.1149    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -1.9227   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -3.3145   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -2.5307   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -2.4639    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.2221    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -1.1979    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.9870   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4842   -0.7508    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3395   -1.4989   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -1.7459    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    1.3121    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8201    0.4506    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    1.9615    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    1.7981   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    0.0302   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    1.8469   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    0.0771   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    2.4092    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.0348   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    2.6294    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.3965   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.5928    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.6552    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.9084   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -0.8210   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.2988   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    1.3926    2.0189 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tyromycate	Generator
3-Oxolanosta-7,9(11),24E-trien-26-Oic acid	HMDB
Ganoderic acid s?	HMDB
(2E)-2-Methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enoate	Generator

Chemical Formula

C₃₀H₄₄O₃

Average Molecular Weight

452.6686

Monoisotopic Molecular Weight

452.329045274

IUPAC Name

(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enoic acid

Traditional Name

(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enoic acid

CAS Registry Number

104759-35-5

SMILES

CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+

InChI Key

AQUHIKXTCOSRFY-KEBDBYFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid acid
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Delta-7-steroid
Steroid
Medium-chain fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035888)

Source

Endogenous

Endogenous (HMDB: HMDB0035888)

Plant

Plant (HMDB: HMDB0035888)

Animal

Animal (HMDB: HMDB0035888)

Exogenous

Food

Food (HMDB: HMDB0035888)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035888)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035888)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035888)

Lipid metabolism pathway (HMDB: HMDB0035888)

Cellular process

Cell signaling (HMDB: HMDB0035888)

Biochemical process

Lipid transport (HMDB: HMDB0035888)

Role

Biological role

Energy source (HMDB: HMDB0035888)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035888)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 - 175 °C	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	0.00072 g/L	ALOGPS
logP	7.73	ALOGPS
logP	7.1	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.56 m³·mol⁻¹	ChemAxon
Polarizability	54.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	206.224	31661259
DarkChem	[M-H]-	205.93	31661259
DeepCCS	[M-2H]-	243.091	30932474
DeepCCS	[M+Na]+	218.319	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	214.4	32859911
AllCCS	[M+NH4]+	217.9	32859911
AllCCS	[M+Na]+	218.4	32859911
AllCCS	[M-H]-	218.2	32859911
AllCCS	[M+Na-2H]-	220.2	32859911
AllCCS	[M+HCOO]-	222.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyromycic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4809.8	Standard polar	33892256
Tyromycic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3479.5	Standard non polar	33892256
Tyromycic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3766.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyromycic acid,1TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C)C(=O)O[Si](C)(C)C	3659.1	Semi standard non polar	33892256
Tyromycic acid,1TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C)C(=O)O	3742.8	Semi standard non polar	33892256
Tyromycic acid,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C)C(=O)O[Si](C)(C)C	3611.3	Semi standard non polar	33892256
Tyromycic acid,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C)C(=O)O[Si](C)(C)C	3433.4	Standard non polar	33892256
Tyromycic acid,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	3905.1	Semi standard non polar	33892256
Tyromycic acid,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C)C(=O)O	3978.6	Semi standard non polar	33892256
Tyromycic acid,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4096.1	Semi standard non polar	33892256
Tyromycic acid,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	3821.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyromycic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0026900000-ff60cba53a5e978c861f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyromycic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0bta-1023960000-0e14a85dec08f80df1ff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyromycic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyromycic acid 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 - Tyromycic acid 10V, Negative-QTOF	splash10-0udi-0000900000-ab544d0c47e592ec8635	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 20V, Negative-QTOF	splash10-0pb9-0001900000-3740e7cdd1271de20b74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 40V, Negative-QTOF	splash10-0006-8009600000-40029f3b01e1064870c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 10V, Negative-QTOF	splash10-0udi-0000900000-61ca97ad11b2fe12fcd4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 20V, Negative-QTOF	splash10-0a4i-0007900000-5505e8852999a9e58011	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 40V, Negative-QTOF	splash10-054o-3009400000-f489972558c6a76e48a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 10V, Positive-QTOF	splash10-0udi-0002900000-288fe712d746b1f939ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 20V, Positive-QTOF	splash10-0a6r-1009400000-f2db2250d28a49764ffd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 40V, Positive-QTOF	splash10-0pvr-2039300000-010da219217513ba2b5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 10V, Positive-QTOF	splash10-0002-9203300000-6eae760dab0fbda18c1a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 20V, Positive-QTOF	splash10-002e-9027100000-4faeaa16d6383a632148	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyromycic acid 40V, Positive-QTOF	splash10-0a4m-9334000000-8e139e7d3e993d4722ba	2021-09-21	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

FDB014670

KNApSAcK ID

C00023847

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12444570

PDB ID

Not Available

ChEBI ID

169903

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 Tyromycic acid (HMDB0035888)

MOL for HMDB0035888 (Tyromycic acid)

3D MOL for HMDB0035888 (Tyromycic acid)

3D SDF for HMDB0035888 (Tyromycic acid)

3D-SDF for HMDB0035888 (Tyromycic acid)

PDB for HMDB0035888 (Tyromycic acid)

3D PDB for HMDB0035888 (Tyromycic acid)

SMILES for HMDB0035888 (Tyromycic acid)

INCHI for HMDB0035888 (Tyromycic acid)

Structure for HMDB0035888 (Tyromycic acid)

3D Structure for HMDB0035888 (Tyromycic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra