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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:50:31 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036675

Secondary Accession Numbers

HMDB36675

Metabolite Identification

Common Name

3beta-Hydroxy-28,13-ursanolide

Description

3beta-Hydroxy-28,13-ursanolide, also known as ursolic acid lactone, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-Hydroxy-28,13-ursanolide 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 01101309402D          

 34 39  0  0  0  0            999 V2000
   -3.6241    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    1.3553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6241    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1952    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4807    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    2.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7662    3.4179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0518    3.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0518    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    3.4179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6627    5.0679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0518    4.6554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3772    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    2.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    4.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
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  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 14 32  1  1  0  0  0
 20 29  1  1  0  0  0
 19 30  1  6  0  0  0
 18 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 15 34  1  1  0  0  0
M  END

HMDB0036675
     RDKit          3D
3beta-Hydroxy-28,13-ursanolide
 81 86  0  0  0  0  0  0  0  0999 V2000
    3.9224   -1.2386   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.8950   -0.7798 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3626   -0.6936   -0.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7460   -1.5011    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.7827   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.4266    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.0994    0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7522   -0.4285    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -0.3303    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8760   -1.7468   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    0.4776   -0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0371    0.3800   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5906    0.3122   -0.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2974    1.6173   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -0.7025   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.8588   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -0.5021   -0.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1427    0.6189   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -0.3751    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.6487    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    0.7331    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4249    1.4178    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.8653   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    2.3294    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    3.4879    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.3447   -0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9310   -1.6815   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.0611   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.3456   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0449   -1.0286   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7577   -0.1559    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.2618    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.5067    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -0.2129    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -1.8402   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4174   -2.4896    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.3270   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -0.4193   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -0.9256   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    0.7388   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    1.6587   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    2.0008   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    1.5538   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    2.4089   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6972    1.3265    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.6535    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2874   -0.5276    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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 28 15  1  0
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 26 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  6
M  END


  Mrv0541 01101309402D          

 34 39  0  0  0  0            999 V2000
   -3.6241    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    1.3553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 14 32  1  1  0  0  0
 20 29  1  1  0  0  0
 19 30  1  6  0  0  0
 18 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 15 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036675

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
JGZVNQDYYGVIBP-DCIJUUGPSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.95751011475484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.570509980666667

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433390166937

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216171444528

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
130.80689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036675
     RDKit          3D
3beta-Hydroxy-28,13-ursanolide
 81 86  0  0  0  0  0  0  0  0999 V2000
    3.9224   -1.2386   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.8950   -0.7798 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3626   -0.6936   -0.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7460   -1.5011    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.7827   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.4266    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.0994    0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9237    0.4325    1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -0.4285    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -0.3303    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8760   -1.7468   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    0.4776   -0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0371    0.3800   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    0.0895   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.5315   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    0.3122   -0.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2974    1.6173   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -0.7025   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.8588   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -0.5021   -0.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1427    0.6189   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -0.3751    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.6487    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    0.7331    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.1611    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -1.3556    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -0.8960    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    0.1652    0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4249    1.4178    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.8653   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    2.3294    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    3.4879    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.3447   -0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9310   -1.6815   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.0611   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.3456   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -1.7866   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449   -1.0286   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959   -2.0235    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274   -0.8823    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -2.2557    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    0.8274   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    1.2665   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230    1.0600    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.5170    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -0.1559    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.2618    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.5067    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -0.2129    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -1.8402   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -2.1231   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.4896    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.3270   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -0.4193   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -0.9256   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    0.7388   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    1.6587   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    2.0008   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    1.5538   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    2.4089   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.6817   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -0.3142   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.9265   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -0.2727   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -1.3287   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0733    0.5120   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.7902    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -1.4839    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -2.5334    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498    0.3325    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392    1.3792    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972    1.3265    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.6535    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -1.8397    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.1894    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.5276    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.7675    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    2.2957    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.6622    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    1.3000    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.0685   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 12 30  1  1
 30 31  1  0
 31 32  2  0
 12 33  1  0
 33  2  1  0
  7 31  1  6
 33  7  1  0
 28 10  1  0
 28 15  1  0
 25 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  6
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  1
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  6
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -6.765   4.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.099   4.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.099   2.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.765   1.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.431   2.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.431   4.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.098   4.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.098   1.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.764   2.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.764   4.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.764   7.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.098   6.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.430   4.840   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.430   6.380   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.097   7.150   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.097   4.070   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.237   4.840   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.237   6.380   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.237   9.460   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.097   8.690   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.571   7.150   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.571   8.690   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.432   1.760   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.765   0.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.099   0.990   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.431   5.610   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.764   5.610   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.430   3.300   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.430   9.460   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.237  11.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.571   5.610   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.300   5.277   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.083   5.321   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       1.237   7.920   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13   32                                             
CONECT   15   14   18   20   34                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   31                                             
CONECT   19   20   22   30                                                  
CONECT   20   15   19   29                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   20                                                            
CONECT   30   19                                                            
CONECT   31   18   32   33                                                  
CONECT   32   14   31                                                       
CONECT   33   31                                                            
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0036675
HETATM    1  C1  UNL     1       3.922  -1.239  -2.278  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.883  -0.895  -0.780  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.363  -0.694  -0.404  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.746  -1.501   0.796  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.695   0.783  -0.258  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.946   1.427   0.855  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.503   1.099   0.726  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.924   0.433   1.935  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.752  -0.429   1.758  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.991  -0.330   0.476  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.876  -1.747  -0.106  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.714   0.478  -0.547  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.037   0.380  -1.881  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.418   0.089  -1.841  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.128   0.532  -0.566  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.591   0.312  -0.672  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.297   1.617  -1.090  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.984  -0.702  -1.730  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.435  -0.859  -1.922  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.329  -0.502  -0.793  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.143   0.619  -1.106  1.00  0.00           O  
HETATM   22  C21 UNL     1      -4.701  -0.375   0.543  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.000  -1.649   1.361  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.454   0.733   1.297  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.235  -0.161   0.610  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.458  -1.356   1.088  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.115  -0.896   1.545  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.455   0.165   0.708  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.425   1.418   1.601  1.00  0.00           C  
HETATM   30  O2  UNL     1       1.567   1.865  -0.156  1.00  0.00           O  
HETATM   31  C29 UNL     1       2.763   2.329   0.350  1.00  0.00           C  
HETATM   32  O3  UNL     1       3.137   3.488   0.467  1.00  0.00           O  
HETATM   33  C30 UNL     1       3.174   0.345  -0.575  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.931  -1.682  -2.547  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.224  -2.061  -2.532  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.846  -0.346  -2.907  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.570  -1.787  -0.226  1.00  0.00           H  
HETATM   38  H5  UNL     1       6.045  -1.029  -1.233  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.696  -2.024   0.602  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.927  -0.882   1.699  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.951  -2.256   0.963  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.772   0.827  -0.025  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.561   1.266  -1.238  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.323   1.060   1.823  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.110   2.517   0.839  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.758  -0.156   2.399  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.784   1.262   2.698  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.026  -1.507   1.986  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.023  -0.213   2.598  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.335  -1.840  -1.091  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.137  -2.123  -0.184  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.417  -2.490   0.553  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.299   1.327  -2.444  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.488  -0.419  -2.542  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.676  -0.926  -2.168  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.856   0.739  -2.666  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.961   1.659  -0.659  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.923   2.001  -0.277  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.758   1.554  -2.074  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.492   2.409  -1.210  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.475  -1.682  -1.603  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.567  -0.314  -2.707  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.607  -1.927  -2.268  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.805  -0.273  -2.821  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.108  -1.329  -0.729  1.00  0.00           H  
HETATM   66  H33 UNL     1      -7.073   0.512  -0.877  1.00  0.00           H  
HETATM   67  H34 UNL     1      -6.114  -1.790   1.197  1.00  0.00           H  
HETATM   68  H35 UNL     1      -4.900  -1.484   2.431  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.543  -2.533   0.932  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.150   0.332   2.062  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.039   1.379   0.649  1.00  0.00           H  
HETATM   72  H39 UNL     1      -4.697   1.326   1.892  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.054   0.653   1.353  1.00  0.00           H  
HETATM   74  H41 UNL     1      -2.955  -1.840   1.984  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.455  -2.189   0.357  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.287  -0.528   2.611  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.426  -1.767   1.779  1.00  0.00           H  
HETATM   78  H45 UNL     1      -0.836   2.296   1.065  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.536   1.662   2.010  1.00  0.00           H  
HETATM   80  H47 UNL     1      -1.086   1.300   2.511  1.00  0.00           H  
HETATM   81  H48 UNL     1       3.536   1.068  -1.375  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   33   37
CONECT    3    4    5   38
CONECT    4   39   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   31   33
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   12   28
CONECT   11   50   51   52
CONECT   12   13   30   33
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   28   57
CONECT   16   17   18   25
CONECT   17   58   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   22   65
CONECT   21   66
CONECT   22   23   24   25
CONECT   23   67   68   69
CONECT   24   70   71   72
CONECT   25   26   73
CONECT   26   27   74   75
CONECT   27   28   76   77
CONECT   28   29
CONECT   29   78   79   80
CONECT   30   31
CONECT   31   32   32
CONECT   33   81
END

HMDB0036675
     RDKit          3D
3beta-Hydroxy-28,13-ursanolide
 81 86  0  0  0  0  0  0  0  0999 V2000
    3.9224   -1.2386   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.8950   -0.7798 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3626   -0.6936   -0.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7460   -1.5011    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.7827   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.4266    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.0994    0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9237    0.4325    1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -0.4285    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -0.3303    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8760   -1.7468   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    0.4776   -0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0371    0.3800   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    0.0895   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.5315   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    0.3122   -0.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2974    1.6173   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -0.7025   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.8588   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -0.5021   -0.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1427    0.6189   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -0.3751    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.6487    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    0.7331    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.1611    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -1.3556    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -0.8960    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    0.1652    0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4249    1.4178    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.8653   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    2.3294    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    3.4879    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.3447   -0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9310   -1.6815   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.0611   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.3456   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -1.7866   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449   -1.0286   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959   -2.0235    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274   -0.8823    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -2.2557    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    0.8274   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    1.2665   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230    1.0600    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.5170    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -0.1559    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.2618    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.5067    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -0.2129    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -1.8402   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -2.1231   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.4896    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.3270   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -0.4193   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -0.9256   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    0.7388   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    1.6587   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    2.0008   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    1.5538   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    2.4089   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.6817   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -0.3142   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.9265   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -0.2727   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -1.3287   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0733    0.5120   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.7902    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -1.4839    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -2.5334    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498    0.3325    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392    1.3792    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972    1.3265    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    0.6535    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -1.8397    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.1894    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.5276    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.7675    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    2.2957    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.6622    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    1.3000    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    1.0685   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 12 30  1  1
 30 31  1  0
 31 32  2  0
 12 33  1  0
 33  2  1  0
  7 31  1  6
 33  7  1  0
 28 10  1  0
 28 15  1  0
 25 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  6
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  1
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-Hydroxy-28,13-ursanolide	Generator
3Β-hydroxy-28,13-ursanolide	Generator
Ursolic acid lactone	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

Traditional Name

(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one

CAS Registry Number

29428-70-4

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)OC1=O

InChI Identifier

InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1

InChI Key

JGZVNQDYYGVIBP-DCIJUUGPSA-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 heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036675)
Cell membrane (HMDB: HMDB0036675)

Cellular substructure

Extracellular (HMDB: HMDB0036675)
Membrane (HMDB: HMDB0036675)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036675)

Source

Endogenous

Endogenous (HMDB: HMDB0036675)

Plant

Plant (HMDB: HMDB0036675)

Animal

Animal (HMDB: HMDB0036675)

Exogenous

Food

Food (HMDB: HMDB0036675)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036675)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036675)

Cellular process

Cell signaling (HMDB: HMDB0036675)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036675)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036675)

Nutrient

Nutrient (HMDB: HMDB0036675)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036675)

Emulsifier (HMDB: HMDB0036675)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	253 °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	6.3e-05 g/L	ALOGPS
logP	5.89	ALOGPS
logP	6.57	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.81 m³·mol⁻¹	ChemAxon
Polarizability	54.96 Å³	ChemAxon
Number of Rings	6	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]+	203.221	31661259
DarkChem	[M-H]-	199.628	31661259
DeepCCS	[M-2H]-	247.546	30932474
DeepCCS	[M+Na]+	221.98	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	209.5	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-Hydroxy-28,13-ursanolide	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)OC1=O	3148.0	Standard polar	33892256
3beta-Hydroxy-28,13-ursanolide	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)OC1=O	3444.3	Standard non polar	33892256
3beta-Hydroxy-28,13-ursanolide	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)OC1=O	3834.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-Hydroxy-28,13-ursanolide,1TMS,isomer #1	C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C6CC[C@]54C)(OC2=O)[C@H]13	3557.0	Semi standard non polar	33892256
3beta-Hydroxy-28,13-ursanolide,1TBDMS,isomer #1	C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C6CC[C@]54C)(OC2=O)[C@H]13	3790.7	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-Hydroxy-28,13-ursanolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-1042900000-e2c8dd65da30c7ba57b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Hydroxy-28,13-ursanolide GC-MS (1 TMS) - 70eV, Positive	splash10-03di-2034390000-d313b07a43e3213e482a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 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-Hydroxy-28,13-ursanolide 10V, Positive-QTOF	splash10-052r-0000900000-08021509793f6cfe431d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 20V, Positive-QTOF	splash10-0a4r-2018900000-db62d62ba6e04113cbbf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 40V, Positive-QTOF	splash10-0api-7119500000-be959b9491ad2eaf8c42	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 10V, Negative-QTOF	splash10-0a4i-0000900000-ece8245e0569254a460e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 20V, Negative-QTOF	splash10-0bt9-0000900000-074b10d69a8b60c03f8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 40V, Negative-QTOF	splash10-0bvm-0319600000-16a091705380d6867aa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 10V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 20V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 40V, Negative-QTOF	splash10-0a4i-0000900000-da5da263febfdd7594f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 10V, Positive-QTOF	splash10-0a4i-0000900000-1e9fb6056c2b99256ded	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 20V, Positive-QTOF	splash10-0a4r-0535900000-fd040d2ce10d247d1469	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-28,13-ursanolide 40V, Positive-QTOF	splash10-000i-3962400000-ca6383f7044902af3cfe	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

FDB015605

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

131752032

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 3beta-Hydroxy-28,13-ursanolide (HMDB0036675)

MOL for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

3D MOL for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

3D SDF for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

3D-SDF for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

PDB for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

3D PDB for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

SMILES for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

INCHI for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

Structure for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

3D Structure for HMDB0036675 (3beta-Hydroxy-28,13-ursanolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra