Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:01:06 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036839

Secondary Accession Numbers

HMDB36839

Metabolite Identification

Common Name

(ent-15beta)-15-Hydroxy-19-trachylobanoic acid

Description

(ent-15beta)-15-Hydroxy-19-trachylobanoic acid belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D (ent-15beta)-15-Hydroxy-19-trachylobanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0036839
     RDKit          3D
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid
 53 57  0  0  0  0  0  0  0  0999 V2000
   -3.4995   -1.1950   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.0518    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    0.0550    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.0166    2.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    0.1426    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    1.2383   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    2.3004   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    2.0107   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    0.5215   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    0.1104   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.1369    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.6122    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.6462    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -0.8794    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.7357   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.0481   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.4049   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.8187   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.4217   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -0.0982    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.2173    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -0.5483    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.3843    2.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.9878    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.8960   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -1.6324   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    0.3355    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    1.7112   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.9315   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    3.2534   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    2.6353   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    2.3654    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    2.5006   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -0.8444   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.8990   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    0.1254   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.3270    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -2.1878   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.9951    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -1.1655    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -2.6630    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.7254    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -1.9466   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.5905   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.9591   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.9137   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.2845   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    1.2009    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    1.1944    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.5199    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    0.4210    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.5203    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.8555    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  2  1  0
 19 14  1  0
 19  9  1  0
 22 14  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END


  Mrv0541 05061309222D          

 23 27  0  0  0  0            999 V2000
    3.3487    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -1.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -0.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628   -1.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 17  1  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036839

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3CC4(CCC5C(C)(CCCC5(C)C(O)=O)C4CC13)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23)

> <INCHI_KEY>
MHVNHDYWKUKRRJ-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.16372781646304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.3147759520000006

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.635611169512259

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4000336115319366

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.96709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036839
     RDKit          3D
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid
 53 57  0  0  0  0  0  0  0  0999 V2000
   -3.4995   -1.1950   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.0518    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    0.0550    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.0166    2.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    0.1426    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    1.2383   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    2.3004   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    2.0107   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    0.5215   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    0.1104   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.1369    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.6122    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.6462    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -0.8794    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.7357   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.0481   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.4049   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.8187   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.4217   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -0.0982    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.2173    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -0.5483    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.3843    2.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.9878    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.8960   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -1.6324   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    0.3355    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    1.7112   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.9315   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    3.2534   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    2.6353   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    2.3654    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    2.5006   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -0.8444   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.8990   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    0.1254   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.3270    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -2.1878   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.9951    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -1.1655    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -2.6630    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.7254    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -1.9466   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.5905   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.9591   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.9137   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.2845   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    1.2009    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    1.1944    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.5199    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    0.4210    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.5203    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.8555    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  2  1  0
 19 14  1  0
 19  9  1  0
 22 14  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.251   0.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.478  -3.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.300  -0.467   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.308   1.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.326  -3.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.777   0.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.213  -0.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.758  -3.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.629   0.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.523  -2.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.022   0.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.987  -0.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.055  -1.714   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.559  -0.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.519  -2.298   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.080  -1.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.150  -0.468   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.586  -1.554   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.819  -0.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.613  -1.989   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.776  -3.647   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.150  -0.820   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.504  -3.407   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    6    7                                                       
CONECT    5    8   13                                                       
CONECT    6    4   17                                                       
CONECT    7    4   18                                                       
CONECT    8    5   20                                                       
CONECT    9   11   14                                                       
CONECT   10   12   20                                                       
CONECT   11    9   12   19                                                  
CONECT   12   10   11   19                                                  
CONECT   13    5   17   18                                                  
CONECT   14    9   17   20                                                  
CONECT   15   19   20   21                                                  
CONECT   16   18   22   23                                                  
CONECT   17    1    6   13   14                                             
CONECT   18    2    7   13   16                                             
CONECT   19    3   11   12   15                                             
CONECT   20    8   10   14   15                                             
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0036839
HETATM    1  C1  UNL     1      -3.500  -1.195  -0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.886   0.052   0.073  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.550   0.055   1.435  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.911  -0.017   2.490  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.938   0.143   1.491  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.303   1.238  -0.709  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.299   2.300  -0.926  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.894   2.011  -0.638  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.518   0.521  -0.672  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.640   0.110  -2.090  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.440  -0.137   0.294  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.108  -1.612   0.501  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.250  -1.646   1.151  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.290  -0.879   0.421  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.129  -1.736  -0.501  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.487  -1.048  -0.546  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.288   0.405  -0.706  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.935   0.819  -1.157  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.875   0.422  -0.152  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.503  -0.098   0.613  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.816   0.217   1.299  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.389  -0.548   1.455  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.909   0.384   2.353  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.697  -1.988   0.176  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.478  -0.896  -0.995  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.856  -1.632  -1.341  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.478   0.335   0.660  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.182   1.711  -0.168  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.791   0.931  -1.686  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.565   3.253  -0.371  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.364   2.635  -2.007  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.556   2.365   0.369  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.190   2.501  -1.368  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.210  -0.844  -2.370  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.114   0.899  -2.709  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.678   0.125  -2.467  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.176   0.327   1.296  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.122  -2.188  -0.423  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.843  -1.995   1.238  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.127  -1.165   2.164  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.591  -2.663   1.338  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.243  -2.725   0.030  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.708  -1.947  -1.468  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.369  -1.591  -0.870  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.121   0.959  -1.190  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.905   1.914  -1.283  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.736   0.285  -2.126  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.956   1.201   0.668  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.168   1.194   0.857  1.00  0.00           H  
HETATM   50  H27 UNL     1       5.597  -0.520   1.094  1.00  0.00           H  
HETATM   51  H28 UNL     1       4.637   0.421   2.367  1.00  0.00           H  
HETATM   52  H29 UNL     1       2.645  -1.520   1.928  1.00  0.00           H  
HETATM   53  H30 UNL     1       2.612   0.856   2.825  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    6   11
CONECT    3    4    4    5
CONECT    5   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   11   19
CONECT   10   34   35   36
CONECT   11   12   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   19   22
CONECT   15   16   42   43
CONECT   16   17   20   44
CONECT   17   18   20   45
CONECT   18   19   46   47
CONECT   19   48
CONECT   20   21   22
CONECT   21   49   50   51
CONECT   22   23   52
CONECT   23   53
END

HMDB0036839
     RDKit          3D
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid
 53 57  0  0  0  0  0  0  0  0999 V2000
   -3.4995   -1.1950   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.0518    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    0.0550    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.0166    2.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    0.1426    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    1.2383   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    2.3004   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    2.0107   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    0.5215   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    0.1104   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.1369    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.6122    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.6462    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -0.8794    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.7357   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.0481   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.4049   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.8187   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.4217   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -0.0982    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.2173    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -0.5483    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.3843    2.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.9878    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.8960   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -1.6324   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    0.3355    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    1.7112   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.9315   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    3.2534   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    2.6353   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    2.3654    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    2.5006   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -0.8444   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.8990   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    0.1254   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.3270    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -2.1878   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -1.9951    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -1.1655    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -2.6630    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.7254    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -1.9466   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.5905   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.9591   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.9137   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.2845   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    1.2009    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    1.1944    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -0.5199    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    0.4210    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.5203    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.8555    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  2  1  0
 19 14  1  0
 19  9  1  0
 22 14  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(ent-15b)-15-Hydroxy-19-trachylobanoate	Generator
(ent-15b)-15-Hydroxy-19-trachylobanoic acid	Generator
(ent-15beta)-15-Hydroxy-19-trachylobanoate	Generator
(ent-15Β)-15-hydroxy-19-trachylobanoate	Generator
(ent-15Β)-15-hydroxy-19-trachylobanoic acid	Generator
16-Hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylate	Generator

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid

Traditional Name

16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid

CAS Registry Number

83404-76-6

SMILES

CC12C3CC4(CCC5C(C)(CCCC5(C)C(O)=O)C4CC13)C2O

InChI Identifier

InChI=1S/C20H30O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23)

InChI Key

MHVNHDYWKUKRRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Kaurane diterpenoid
Villanovane, atisane, trachylobane or helvifulvane diterpenoid
Alkaloid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	265 - 267 °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	0.04 g/L	ALOGPS
logP	2.33	ALOGPS
logP	3.31	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.97 m³·mol⁻¹	ChemAxon
Polarizability	36.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.087	31661259
DarkChem	[M-H]-	166.779	31661259
DeepCCS	[M-2H]-	211.705	30932474
DeepCCS	[M+Na]+	187.269	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.4	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	185.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid	CC12C3CC4(CCC5C(C)(CCCC5(C)C(O)=O)C4CC13)C2O	2952.6	Standard polar	33892256
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid	CC12C3CC4(CCC5C(C)(CCCC5(C)C(O)=O)C4CC13)C2O	2441.6	Standard non polar	33892256
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid	CC12C3CC4(CCC5C(C)(CCCC5(C)C(O)=O)C4CC13)C2O	2652.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid,1TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCCC2(C)C1CCC13CC4C(CC21)C4(C)C3O	2603.1	Semi standard non polar	33892256
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid,1TMS,isomer #2	CC1(C(=O)O)CCCC2(C)C1CCC13CC4C(CC21)C4(C)C3O[Si](C)(C)C	2706.4	Semi standard non polar	33892256
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCCC2(C)C1CCC13CC4C(CC21)C4(C)C3O[Si](C)(C)C	2534.6	Semi standard non polar	33892256
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid,1TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC2(C)C1CCC13CC4C(CC21)C4(C)C3O	2881.8	Semi standard non polar	33892256
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid,1TBDMS,isomer #2	CC1(C(=O)O)CCCC2(C)C1CCC13CC4C(CC21)C4(C)C3O[Si](C)(C)C(C)(C)C	2952.1	Semi standard non polar	33892256
(ent-15beta)-15-Hydroxy-19-trachylobanoic acid,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC2(C)C1CCC13CC4C(CC21)C4(C)C3O[Si](C)(C)C(C)(C)C	3047.5	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 - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-5394000000-337b088c7f7925f09afc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-006t-9036600000-cf300ccc616e3c8efc26	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic 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 - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 10V, Positive-QTOF	splash10-0uxr-0049000000-61f9f606707e152dff0e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 20V, Positive-QTOF	splash10-0zgi-0295000000-c3f9644e7a9625bc3396	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 40V, Positive-QTOF	splash10-0aor-5970000000-092246a2ed6e70b95e1d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 10V, Negative-QTOF	splash10-014i-0069000000-99df82d2accafd9a25bc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 20V, Negative-QTOF	splash10-06dj-0093000000-347444462e602f772ad5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 40V, Negative-QTOF	splash10-0a4i-1091000000-783cd1b640f4e40d1765	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 10V, Negative-QTOF	splash10-014i-0009000000-062ad2a35e11d303cf23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 20V, Negative-QTOF	splash10-014i-0009000000-062ad2a35e11d303cf23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 40V, Negative-QTOF	splash10-014i-1009000000-ccc99b100decfcf42277	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 10V, Positive-QTOF	splash10-01b9-0098000000-acc22a07ab5e6edf097e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 20V, Positive-QTOF	splash10-01di-0093000000-8efb5bd4f03a205c7835	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-15beta)-15-Hydroxy-19-trachylobanoic acid 40V, Positive-QTOF	splash10-0a4i-7960000000-c6b172908bef2f473a18	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015790

KNApSAcK ID

Not Available

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

131752061

PDB ID

Not Available

ChEBI ID

Not Available

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 (ent-15beta)-15-Hydroxy-19-trachylobanoic acid (HMDB0036839)

MOL for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

3D MOL for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

3D SDF for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

3D-SDF for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

PDB for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

3D PDB for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

SMILES for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

INCHI for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

Structure for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

3D Structure for HMDB0036839 ((ent-15beta)-15-Hydroxy-19-trachylobanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra