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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:15:09 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035295

Secondary Accession Numbers

HMDB35295

Metabolite Identification

Common Name

(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid

Description

(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic 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


  Mrv0541 02241207452D          

 35 38  0  0  0  0            999 V2000
   -2.5973    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5359   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8553   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    1.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    2.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    2.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -0.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0035295
     RDKit          3D
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.9157   -0.6661    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0032    0.2577   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2948   -0.9108   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.5603   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452    0.4379   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    0.3800    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 81  1  0
M  END


  Mrv0541 02241207452D          

 35 38  0  0  0  0            999 V2000
   -2.5973    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1638   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035295

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-17(26(34)35)8-10-22(31)18(2)21-16-25(33)30(7)20-9-11-23-27(3,4)24(32)13-14-28(23,5)19(20)12-15-29(21,30)6/h8-9,12,18,21-25,31-33H,10-11,13-16H2,1-7H3,(H,34,35)/b17-8+

> <INCHI_KEY>
VQYWTFJFAJFDIW-CAOOACKPSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.33215585622027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-5-hydroxy-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.996867599333335

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.423220758225188

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.534895891076731

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17377442810628618

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
140.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-5-hydroxy-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035295
     RDKit          3D
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.9157   -0.6661    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.7141   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    1.3839   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    0.7081    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    0.6939   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.0141   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.1167    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.2546    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.2577   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -0.4824   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.8002   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -2.0061   -2.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -0.8802   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -2.3480   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -0.4715   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.9108   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.5603   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452    0.4379   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    0.3800    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -0.9248    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049    1.5698    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    1.4815    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841    1.1962    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5242    0.4556    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    0.4239   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -0.9910   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    1.0887   -2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.4191    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    1.2755    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.2999    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.0429    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.7607    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232    1.3500   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127    2.5176   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746    0.6341   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.7362    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -1.0699   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -1.3380   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    2.3958   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314   -0.2921    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    1.3580    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.7354   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    0.5920   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.8177    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.6325    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -2.0451    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -1.1991    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    1.3554   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.1212   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.3973   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    0.0256   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -1.9288   -3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -2.8591   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.7990    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -2.5878    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -1.5803   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.1382   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.5313   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    1.4517   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -0.9850    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -0.9836    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -1.7408    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    1.6302    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888    2.4770    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    2.4609    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    0.7346    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    2.1724    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871   -0.1700    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959   -1.3233   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904   -0.8967   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -1.7115   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612    1.1371   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    2.0867   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950    0.4198   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    1.9722    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    2.0395   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.6914    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.5137    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -0.3911    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.8403    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9040   -0.3029   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  2  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.848   2.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.463   3.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.231   2.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.078   1.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.693   0.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.386   1.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.383  -4.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.307  -3.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.692  -3.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.770  -2.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.309  -2.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.233  -1.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.771   0.077   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.770   1.923   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.846   0.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.616  -0.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.692  -1.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.693  -1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.000  -2.694   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.309  -4.848   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.078  -1.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.463  -1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.463   0.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.848   0.999   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.309  -0.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.233   0.538   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.618   1.307   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.465   2.846   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.850   3.462   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.003   4.848   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.079   3.616   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.157   4.848   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.850  -0.692   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.772  -1.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.234  -3.155   0.000  0.00  0.00           O+0
CONECT    1    2   24   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   15   18                                             
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   17                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    5   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    8   16   18                                                  
CONECT   18    5   17   19   21                                             
CONECT   19   18                                                            
CONECT   20    9                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23    4   22   24                                                  
CONECT   24    1   23   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    1   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   12   33   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0035295
HETATM    1  C1  UNL     1       7.916  -0.666   0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.772   0.714  -0.408  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.680   1.384  -0.122  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.612   0.708   0.697  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.374   0.694  -0.162  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.541   0.014  -1.342  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.218   0.117   0.681  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.634  -1.255   1.061  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.003   0.258  -0.156  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.055  -0.482  -1.464  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.605  -0.800  -1.807  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.605  -2.006  -2.482  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.104  -0.880  -0.465  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.111  -2.348  -0.093  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.521  -0.472  -0.543  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.295  -0.911  -1.508  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.716  -0.560  -1.668  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.245   0.438  -0.694  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.600   0.380   0.675  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.870  -0.925   1.384  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.105   1.570   1.426  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.595   1.482   1.599  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.384   1.196   0.395  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.524   0.456   0.799  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.730   0.424  -0.692  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.313  -0.991  -0.827  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.159   1.089  -2.019  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.141   0.419   0.424  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.389   1.275   1.072  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.043   1.300   0.794  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.685  -0.043   0.510  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.779  -0.761   1.809  1.00  0.00           C  
HETATM   33  C30 UNL     1       8.823   1.350  -1.202  1.00  0.00           C  
HETATM   34  O4  UNL     1       8.713   2.518  -1.618  1.00  0.00           O  
HETATM   35  O5  UNL     1       9.975   0.634  -1.499  1.00  0.00           O  
HETATM   36  H1  UNL     1       7.917  -0.736   1.178  1.00  0.00           H  
HETATM   37  H2  UNL     1       8.899  -1.070  -0.264  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.113  -1.338  -0.291  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.487   2.396  -0.433  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.931  -0.292   1.005  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.465   1.358   1.577  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.086   1.735  -0.382  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.945   0.592  -2.026  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.149   0.818   1.546  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.517  -1.632   0.461  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.896  -2.045   1.012  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.047  -1.199   2.111  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.024   1.355  -0.482  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.429   0.121  -2.317  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.682  -1.397  -1.432  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.123   0.026  -2.371  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.454  -1.929  -3.451  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.559  -2.859  -1.003  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.871  -2.799   0.021  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.850  -2.588   0.702  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.878  -1.580  -2.249  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.897  -0.138  -2.699  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.288  -1.531  -1.599  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.942   1.452  -1.101  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.832  -0.985   1.879  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.095  -0.984   2.206  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.618  -1.741   0.697  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.685   1.630   2.457  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.789   2.477   0.889  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.910   2.461   2.070  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.779   0.735   2.427  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.825   2.172   0.031  1.00  0.00           H  
HETATM   68  H33 UNL     1      -7.187  -0.170   1.510  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.296  -1.323  -1.887  1.00  0.00           H  
HETATM   70  H35 UNL     1      -7.390  -0.897  -0.563  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.855  -1.712  -0.162  1.00  0.00           H  
HETATM   72  H37 UNL     1      -7.261   1.137  -1.988  1.00  0.00           H  
HETATM   73  H38 UNL     1      -5.686   2.087  -2.090  1.00  0.00           H  
HETATM   74  H39 UNL     1      -5.895   0.420  -2.864  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.809   1.972   1.816  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.298   2.040  -0.007  1.00  0.00           H  
HETATM   77  H42 UNL     1       0.571   1.691   1.713  1.00  0.00           H  
HETATM   78  H43 UNL     1       1.685  -0.514   2.398  1.00  0.00           H  
HETATM   79  H44 UNL     1      -0.072  -0.391   2.458  1.00  0.00           H  
HETATM   80  H45 UNL     1       0.672  -1.840   1.797  1.00  0.00           H  
HETATM   81  H46 UNL     1       9.904  -0.303  -1.880  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   33
CONECT    3    4   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   31   48
CONECT   10   11   49   50
CONECT   11   12   13   51
CONECT   12   52
CONECT   13   14   15   31
CONECT   14   53   54   55
CONECT   15   16   16   28
CONECT   16   17   56
CONECT   17   18   57   58
CONECT   18   19   25   59
CONECT   19   20   21   28
CONECT   20   60   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   27
CONECT   26   69   70   71
CONECT   27   72   73   74
CONECT   28   29   29
CONECT   29   30   75
CONECT   30   31   76   77
CONECT   31   32
CONECT   32   78   79   80
CONECT   33   34   34   35
CONECT   35   81
END

HMDB0035295
     RDKit          3D
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    7.9157   -0.6661    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.7141   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    1.3839   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    0.7081    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    0.6939   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.0141   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.1167    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.2546    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.2577   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -0.4824   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.8002   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -2.0061   -2.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -0.8802   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -2.3480   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -0.4715   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.9108   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.5603   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452    0.4379   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    0.3800    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -0.9248    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049    1.5698    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    1.4815    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841    1.1962    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5242    0.4556    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    0.4239   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -0.9910   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    1.0887   -2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.4191    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    1.2755    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.2999    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.0429    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.7607    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232    1.3500   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127    2.5176   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746    0.6341   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.7362    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -1.0699   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -1.3380   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866    2.3958   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314   -0.2921    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    1.3580    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.7354   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    0.5920   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.8177    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.6325    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -2.0451    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -1.1991    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    1.3554   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.1212   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.3973   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    0.0256   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -1.9288   -3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -2.8591   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.7990    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -2.5878    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -1.5803   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.1382   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.5313   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    1.4517   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -0.9850    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -0.9836    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -1.7408    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    1.6302    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888    2.4770    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    2.4609    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    0.7346    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    2.1724    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871   -0.1700    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959   -1.3233   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904   -0.8967   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -1.7115   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612    1.1371   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    2.0867   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950    0.4198   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    1.9722    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    2.0395   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.6914    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.5137    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -0.3911    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.8403    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9040   -0.3029   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  2  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 35 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,15a,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(3b,15a,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-Oic acid	Generator
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(3Β,15α,22S,24E)-3,15,22-trihydroxylanosta-7,9(11),24-trien-26-Oate	Generator
(3Β,15α,22S,24E)-3,15,22-trihydroxylanosta-7,9(11),24-trien-26-Oic acid	Generator
(2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-5-hydroxy-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₆O₅

Average Molecular Weight

486.6832

Monoisotopic Molecular Weight

486.334524582

IUPAC Name

(2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-5-hydroxy-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-5-hydroxy-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H46O5/c1-17(26(34)35)8-10-22(31)18(2)21-16-25(33)30(7)20-9-11-23-27(3,4)24(32)13-14-28(23,5)19(20)12-15-29(21,30)6/h8-9,12,18,21-25,31-33H,10-11,13-16H2,1-7H3,(H,34,35)/b17-8+

InChI Key

VQYWTFJFAJFDIW-CAOOACKPSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035295)

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 180 °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	0.01 g/L	ALOGPS
logP	5.04	ALOGPS
logP	4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.49 m³·mol⁻¹	ChemAxon
Polarizability	56.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	214.9	31661259
DarkChem	[M-H]-	207.889	31661259
DeepCCS	[M-2H]-	246.298	30932474
DeepCCS	[M+Na]+	221.723	30932474
AllCCS	[M+H]+	220.6	32859911
AllCCS	[M+H-H2O]+	218.9	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.5	32859911
AllCCS	[M-H]-	219.0	32859911
AllCCS	[M+Na-2H]-	221.6	32859911
AllCCS	[M+HCOO]-	224.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	5269.2	Standard polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3192.3	Standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	4152.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #1	C/C(=C\CC(O[Si](C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O	4006.7	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #2	C/C(=C\CC(O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C	3940.7	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #3	C/C(=C\CC(O)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O	4017.8	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #4	C/C(=C\CC(O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O	4023.2	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #1	C/C(=C\CC(O[Si](C)(C)C)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O	3904.6	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #2	C/C(=C\CC(O[Si](C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O	3902.6	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #3	C/C(=C\CC(O[Si](C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C	3860.4	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #4	C/C(=C\CC(O)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C	3849.6	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #5	C/C(=C\CC(O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C	3874.9	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #6	C/C(=C\CC(O)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O	3897.4	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,3TMS,isomer #1	C/C(=C\CC(O[Si](C)(C)C)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O	3737.2	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,3TMS,isomer #2	C/C(=C\CC(O[Si](C)(C)C)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C	3745.5	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,3TMS,isomer #3	C/C(=C\CC(O[Si](C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C	3740.4	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,3TMS,isomer #4	C/C(=C\CC(O)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C	3717.3	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,4TMS,isomer #1	C/C(=C\CC(O[Si](C)(C)C)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C	3579.1	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #1	C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O	4251.8	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #2	C/C(=C\CC(O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4181.6	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #3	C/C(=C\CC(O)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O	4244.8	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #4	C/C(=C\CC(O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O	4257.4	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #1	C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O	4390.4	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #2	C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O	4401.7	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #3	C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4351.3	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #4	C/C(=C\CC(O)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4323.5	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #5	C/C(=C\CC(O)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4353.0	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #6	C/C(=C\CC(O)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O	4380.9	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,3TBDMS,isomer #1	C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O	4454.7	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,3TBDMS,isomer #2	C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4406.5	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,3TBDMS,isomer #3	C/C(=C\CC(O[Si](C)(C)C(C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4431.8	Semi standard non polar	33892256
(3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid,3TBDMS,isomer #4	C/C(=C\CC(O)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4394.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05tf-0013900000-c46792a003a059264fbf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1020159000-0147dae090b42291e201	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic 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 - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Positive-QTOF	splash10-0gb9-0000900000-874d551f1b5564a5d095	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Positive-QTOF	splash10-0v4i-0004900000-96bec9bc6d4bcb9fd5b2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Positive-QTOF	splash10-00di-2308900000-90da42843104905f1ab6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Negative-QTOF	splash10-000i-0000900000-1b4d77e20ec3bf4e7b79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Negative-QTOF	splash10-00y0-0000900000-74c2b260e4dbb0fedc99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Negative-QTOF	splash10-0a6u-4109800000-aaad73f43419a682f091	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Negative-QTOF	splash10-014i-0000900000-b76a4340d362d672b7b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Negative-QTOF	splash10-06di-0004900000-c031ff77800d0965c81c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Negative-QTOF	splash10-0a4i-2109200000-44fc4e24183355466b0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Positive-QTOF	splash10-000i-0209300000-4f7874da34532d44ea5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Positive-QTOF	splash10-03e9-3109200000-7934b08521566e73148b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Positive-QTOF	splash10-075j-9214000000-2b91b043bff4a4f47446	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB013961

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

14140065

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.. .
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Showing metabocard for (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid (HMDB0035295)

MOL for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D MOL for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D SDF for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D-SDF for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

PDB for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D PDB for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

SMILES for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

INCHI for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

Structure for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D Structure for HMDB0035295 ((3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra