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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:55 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034501

Secondary Accession Numbers

HMDB34501

Metabolite Identification

Common Name

Tomentosic acid

Description

Tomentosic acid, also known as tomentosate or sericic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Tomentosic acid.

Structure

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


  Mrv0541 02241208302D          

 36 40  0  0  0  0            999 V2000
    2.8583    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6599   -1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7149    2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -3.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 30 35  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0034501
     RDKit          3D
Tomentosic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.4220   -0.9009    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496   -0.7536    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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 36 84  1  0
M  END


  Mrv0541 02241208302D          

 36 40  0  0  0  0            999 V2000
    2.8583    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6127   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -3.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034501

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

> <INCHI_KEY>
IFIQVSCCFRXSJV-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.81673642656771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.086301332666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.498790493866398

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643560790959875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
138.19920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034501
     RDKit          3D
Tomentosic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.4220   -0.9009    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496   -0.7536    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038   -1.7170   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    0.6081   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    1.6968    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    1.4221   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    2.2653   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    3.1660   -1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    1.9910   -2.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.0736    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.7078    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    0.1681    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.2112    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -0.2046   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -0.6788   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.9041   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.0679   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -1.0504   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -2.2397    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.1725   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    0.1010   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -0.2544   -3.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477    0.4423   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    1.6449   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    0.4600    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    1.9195    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -0.3451    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    0.1786    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.2233    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    0.4414    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.7837    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.3460    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3293    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.0216   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -1.0831   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -2.0753   -1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.0227    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823   -1.1367    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -1.7823    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907   -1.3089   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586   -2.7228    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896   -1.6655   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686    0.8112    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931    0.5631   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353    2.6453   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658    1.8331    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    1.3028   -3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    3.1841    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    2.1468    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    2.0161    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    2.2207   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    0.1706    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.3914    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -1.2497    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.9364   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.8687   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -0.0772   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -2.1791   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -2.9638    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -2.0485    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -2.8286   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.9470   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.4153   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.9159   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5412   -4.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -0.3299   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.2415   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510    2.3840   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    2.5142    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736    1.9604    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   -0.3728    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -1.3769    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593   -0.2530    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    1.0269   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.3416    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    1.3866    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    0.9842    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    1.7002    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -2.2730    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -0.8441    2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.6336    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    0.0089   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -1.7547    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -2.5978   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  6  1  0
 32 12  1  0
 32 17  1  0
 29 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  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       5.335   3.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   2.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   1.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.728  -0.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.120  -1.601   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.992   5.754   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   4.573   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.010   5.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -0.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.333  -0.816   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -0.046   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.333  -2.356   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -3.126   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.232  -2.202   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   1.494   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   2.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.232   1.432   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   2.263   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   3.803   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   4.573   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -2.356   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -3.126   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -2.356   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -3.126   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.010  -4.306   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.816   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   0.724   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668   1.494   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.989  -4.306   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.463  -5.754   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24   33                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19   23                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10   25                                             
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   20   29                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   30                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    6   18   20   27                                             
CONECT   20   12   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    6   22   24                                                  
CONECT   24    3   23   25                                                  
CONECT   25    9   24   26                                                  
CONECT   26   25                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29                                                       
CONECT   29   12   28   30                                                  
CONECT   30   16   29   31   35                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    3   32   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0034501
HETATM    1  C1  UNL     1      -5.422  -0.901   1.808  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.250  -0.754   0.302  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.304  -1.717  -0.276  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.671   0.608  -0.179  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.724   1.697   0.160  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.297   1.422  -0.285  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.164   2.265  -1.547  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.337   3.166  -1.682  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.032   1.991  -2.597  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.427   2.074   0.714  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.964   1.708   0.728  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.833   0.168   0.657  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.710  -0.211   1.865  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.565  -0.205  -0.576  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.877  -0.679  -1.582  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.583  -0.904  -1.678  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.173  -1.068  -0.306  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.697  -1.050  -0.360  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.290  -2.240   0.373  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.241  -1.172  -1.771  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.938   0.101  -2.260  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.426  -0.254  -3.543  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.148   0.442  -1.444  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.645   1.645  -1.892  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.697   0.460   0.007  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.932   1.919   0.465  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.631  -0.345   0.862  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.947   0.179   0.809  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.265   0.223   0.161  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.819   0.441   1.569  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.347   0.784   1.436  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.532  -0.346   0.803  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.461  -1.329   2.010  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.050   0.022  -0.686  1.00  0.00           C  
HETATM   35  C30 UNL     1      -3.891  -1.083  -0.194  1.00  0.00           C  
HETATM   36  O6  UNL     1      -4.089  -2.075  -1.214  1.00  0.00           O  
HETATM   37  H1  UNL     1      -5.056  -0.023   2.363  1.00  0.00           H  
HETATM   38  H2  UNL     1      -6.482  -1.137   2.067  1.00  0.00           H  
HETATM   39  H3  UNL     1      -4.834  -1.782   2.141  1.00  0.00           H  
HETATM   40  H4  UNL     1      -7.291  -1.309  -0.035  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.159  -2.723   0.126  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.190  -1.665  -1.388  1.00  0.00           H  
HETATM   43  H7  UNL     1      -6.669   0.811   0.261  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.793   0.563  -1.274  1.00  0.00           H  
HETATM   45  H9  UNL     1      -5.135   2.645  -0.243  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.766   1.833   1.283  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.843   1.303  -3.303  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.406   3.184   0.453  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.868   2.147   1.755  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.617   2.016   1.729  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.380   2.221  -0.025  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.755   0.171   1.712  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.398   0.391   2.773  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.674  -1.250   2.141  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.527  -0.936  -2.471  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.644  -1.869  -2.285  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.068  -0.077  -2.251  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.954  -2.179  -0.128  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.428  -2.964   0.499  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.671  -2.048   1.367  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.000  -2.829  -0.262  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.059  -1.947  -1.859  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.548  -1.415  -2.551  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.240   0.916  -2.435  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.636   0.541  -4.071  1.00  0.00           H  
HETATM   66  H30 UNL     1       5.917  -0.330  -1.629  1.00  0.00           H  
HETATM   67  H31 UNL     1       4.858   2.241  -2.103  1.00  0.00           H  
HETATM   68  H32 UNL     1       5.751   2.384  -0.122  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.015   2.514   0.300  1.00  0.00           H  
HETATM   70  H34 UNL     1       5.174   1.960   1.538  1.00  0.00           H  
HETATM   71  H35 UNL     1       5.373  -0.373   1.914  1.00  0.00           H  
HETATM   72  H36 UNL     1       5.763  -1.377   0.442  1.00  0.00           H  
HETATM   73  H37 UNL     1       7.459  -0.253   1.520  1.00  0.00           H  
HETATM   74  H38 UNL     1       2.760   1.027  -0.470  1.00  0.00           H  
HETATM   75  H39 UNL     1       3.051  -0.342   2.275  1.00  0.00           H  
HETATM   76  H40 UNL     1       3.276   1.387   2.003  1.00  0.00           H  
HETATM   77  H41 UNL     1       0.998   0.984   2.465  1.00  0.00           H  
HETATM   78  H42 UNL     1       1.360   1.700   0.806  1.00  0.00           H  
HETATM   79  H43 UNL     1      -0.013  -2.273   1.724  1.00  0.00           H  
HETATM   80  H44 UNL     1       0.134  -0.844   2.921  1.00  0.00           H  
HETATM   81  H45 UNL     1       1.528  -1.634   2.231  1.00  0.00           H  
HETATM   82  H46 UNL     1      -3.296   0.009  -1.809  1.00  0.00           H  
HETATM   83  H47 UNL     1      -3.411  -1.755   0.582  1.00  0.00           H  
HETATM   84  H48 UNL     1      -3.270  -2.598  -1.336  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   35
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   10   34
CONECT    7    8    8    9
CONECT    9   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   32
CONECT   13   52   53   54
CONECT   14   15   15   34
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   32   58
CONECT   18   19   20   29
CONECT   19   59   60   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   29
CONECT   26   68   69   70
CONECT   27   28   71   72
CONECT   28   73
CONECT   29   30   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33
CONECT   33   79   80   81
CONECT   34   35   82
CONECT   35   36   83
CONECT   36   84
END

HMDB0034501
     RDKit          3D
Tomentosic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.4220   -0.9009    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496   -0.7536    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038   -1.7170   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    0.6081   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    1.6968    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    1.4221   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    2.2653   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    3.1660   -1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    1.9910   -2.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.0736    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.7078    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    0.1681    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.2112    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -0.2046   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -0.6788   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.9041   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.0679   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -1.0504   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -2.2397    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.1725   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    0.1010   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -0.2544   -3.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477    0.4423   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    1.6449   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    0.4600    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    1.9195    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -0.3451    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    0.1786    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.2233    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    0.4414    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.7837    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.3460    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3293    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.0216   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -1.0831   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -2.0753   -1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.0227    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823   -1.1367    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -1.7823    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907   -1.3089   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586   -2.7228    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896   -1.6655   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6686    0.8112    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931    0.5631   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353    2.6453   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658    1.8331    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    1.3028   -3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    3.1841    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    2.1468    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    2.0161    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    2.2207   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    0.1706    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.3914    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -1.2497    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.9364   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.8687   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -0.0772   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -2.1791   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -2.9638    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -2.0485    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -2.8286   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.9470   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.4153   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.9159   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5412   -4.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -0.3299   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.2415   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510    2.3840   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    2.5142    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736    1.9604    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   -0.3728    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -1.3769    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593   -0.2530    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    1.0269   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.3416    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    1.3866    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    0.9842    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    1.7002    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -2.2730    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -0.8441    2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -1.6336    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    0.0089   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -1.7547    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -2.5978   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35 36  1  0
 35  2  1  0
 34  6  1  0
 32 12  1  0
 32 17  1  0
 29 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tomentosate	Generator
2,3,19,23-Tetrahydroxyolean-12-en-28-Oic acid	HMDB
1,10,11-Trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB
Sericic acid	HMDB

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

6753-23-7

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

InChI Key

IFIQVSCCFRXSJV-UHFFFAOYSA-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
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB34501)

Food

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	328 - 330 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.91 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	0.026 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.09	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.2 m³·mol⁻¹	ChemAxon
Polarizability	57.82 Å³	ChemAxon
Number of Rings	5	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]+	214.529	31661259
DarkChem	[M-H]-	205.449	31661259
DeepCCS	[M-2H]-	250.879	30932474
DeepCCS	[M+Na]+	226.349	30932474
AllCCS	[M+H]+	219.7	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.4	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.23 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5567 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2947.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	215.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	632.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	747.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1151.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	563.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1687.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	218.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	231.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tomentosic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O	3081.7	Standard polar	33892256
Tomentosic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O	3676.6	Standard non polar	33892256
Tomentosic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O	4380.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tomentosic acid,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1O	4283.1	Semi standard non polar	33892256
Tomentosic acid,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1O	4284.4	Semi standard non polar	33892256
Tomentosic acid,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4281.7	Semi standard non polar	33892256
Tomentosic acid,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4314.1	Semi standard non polar	33892256
Tomentosic acid,1TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O	4200.3	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1O	4153.5	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4230.5	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1O	4268.9	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4271.9	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4237.9	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1O	4155.7	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4276.4	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4241.7	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4200.6	Semi standard non polar	33892256
Tomentosic acid,2TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4286.9	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1O	4078.8	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4106.2	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4086.8	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4059.3	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4236.5	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4132.5	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4151.0	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4080.7	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C	4058.0	Semi standard non polar	33892256
Tomentosic acid,3TMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4149.4	Semi standard non polar	33892256
Tomentosic acid,4TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O	4029.6	Semi standard non polar	33892256
Tomentosic acid,4TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C	3974.4	Semi standard non polar	33892256
Tomentosic acid,4TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	3993.2	Semi standard non polar	33892256
Tomentosic acid,4TMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	4077.5	Semi standard non polar	33892256
Tomentosic acid,4TMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	3976.7	Semi standard non polar	33892256
Tomentosic acid,5TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C	3934.7	Semi standard non polar	33892256
Tomentosic acid,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1O	4504.4	Semi standard non polar	33892256
Tomentosic acid,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1O	4509.4	Semi standard non polar	33892256
Tomentosic acid,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4518.1	Semi standard non polar	33892256
Tomentosic acid,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4535.2	Semi standard non polar	33892256
Tomentosic acid,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O	4447.1	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1O	4595.2	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4682.4	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1O	4700.1	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4702.7	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4659.5	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1O	4603.3	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4704.5	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #7	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4663.6	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4653.1	Semi standard non polar	33892256
Tomentosic acid,2TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4715.4	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1O	4729.2	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4760.3	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4728.3	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4704.1	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4882.9	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4787.9	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #6	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4787.4	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #7	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O	4735.0	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #8	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4712.5	Semi standard non polar	33892256
Tomentosic acid,3TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1O[Si](C)(C)C(C)(C)C	4789.5	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 - Tomentosic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-1005900000-0add277ad348db7d394d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tomentosic acid GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2002229000-9aaf64e249ea41c82ca5	2017-10-06	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 - Tomentosic acid 10V, Positive-QTOF	splash10-00kr-0000910000-4c252c737550d6a95175	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 20V, Positive-QTOF	splash10-014r-0000900000-338c8c79f6982cf2c39d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 40V, Positive-QTOF	splash10-014l-2236900000-ddde5ce99092f68f8ec7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 10V, Negative-QTOF	splash10-0udi-0000950000-16e6f3e335098b7f9344	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 20V, Negative-QTOF	splash10-0pdu-0000910000-6da6defe022646578fa6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 40V, Negative-QTOF	splash10-056r-1000900000-104be1663664f82afa9c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 10V, Positive-QTOF	splash10-0a4r-0000960000-2c083c9905dd33da82ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 20V, Positive-QTOF	splash10-052u-0002910000-2cfe0bc7148582d7f5a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 40V, Positive-QTOF	splash10-0a4r-4906500000-870ddac44087fb1f65c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 10V, Negative-QTOF	splash10-0udi-0000090000-34c89fbdc51389a93028	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 20V, Negative-QTOF	splash10-0udi-0000590000-31112d38a559dba09e9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tomentosic acid 40V, Negative-QTOF	splash10-0zfr-3000930000-a383ffb87daa1a45d02c	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

FDB012997

KNApSAcK ID

C00035162

Chemspider ID

540473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

622032

PDB ID

Not Available

ChEBI ID

168066

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843501

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 Tomentosic acid (HMDB0034501)

MOL for HMDB0034501 (Tomentosic acid)

3D MOL for HMDB0034501 (Tomentosic acid)

3D SDF for HMDB0034501 (Tomentosic acid)

3D-SDF for HMDB0034501 (Tomentosic acid)

PDB for HMDB0034501 (Tomentosic acid)

3D PDB for HMDB0034501 (Tomentosic acid)

SMILES for HMDB0034501 (Tomentosic acid)

INCHI for HMDB0034501 (Tomentosic acid)

Structure for HMDB0034501 (Tomentosic acid)

3D Structure for HMDB0034501 (Tomentosic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra