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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:50:27 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036674

Secondary Accession Numbers

HMDB36674

Metabolite Identification

Common Name

Ursololactone

Description

Ursololactone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ursololactone 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 01101309382D          

 37 42  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
   -5.7675    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675    2.1804    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
    2.1875    2.8503    0.0000 O   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
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  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
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 15 36  1  1  0  0  0
 31 37  2  0  0  0  0
M  END

HMDB0036674
     RDKit          3D
Ursololactone
 86 91  0  0  0  0  0  0  0  0999 V2000
    8.1648   -0.3351    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317   -0.6921    1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -1.5854    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -0.1208    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.4327    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5363    0.6498    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.6037    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.0173   -0.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3634    2.1443   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.1939   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.1983   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.6282   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.4207   -1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4300    1.5171   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    0.6929   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.4465    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.5362    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.5351    0.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0843    1.9485   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    2.2375   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    3.3530   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5513    1.2280    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156    0.2958    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380   -0.2318    2.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7573   -1.4673    2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.7639    1.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2721    0.3763    0.8141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0002    0.0838   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    0.3904   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6493   -1.5767   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -0.9556   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -1.1862   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -2.4277   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    0.2631    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095    0.3457    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -1.1892    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -1.2420    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.2752    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    1.1946    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    2.2323    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    2.3893    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.7339   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    2.9080   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    2.7302   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7593    1.4689    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7173   -2.5342    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
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 22 23  1  0
 23 24  1  0
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 22 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 10 34  1  0
 34 35  1  0
 34 36  1  0
 34  5  1  0
 15  8  1  0
 29 18  1  0
 32 13  1  0
 32 18  1  0
 29 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  1
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  9 45  1  0
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 35 83  1  0
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 36 85  1  0
 36 86  1  0
M  END


  Mrv0541 01101309382D          

 37 42  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
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   -3.6241    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4807    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
   -5.7675    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675    2.1804    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
    2.1875    2.8503    0.0000 O   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
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  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
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 15 36  1  1  0  0  0
 31 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036674

> <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](OC(C)=O)C(C)(C)C4CC[C@@]32C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h19-20,22-25H,9-18H2,1-8H3/t19-,20+,22?,23?,24+,25-,28+,29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
NJLCBLDWBHWOFU-KEEAFDKNSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.737

> <EXACT_MASS>
498.370910088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.36684669221092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
7.0116353909999996

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.763190644516497

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
139.95839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036674
     RDKit          3D
Ursololactone
 86 91  0  0  0  0  0  0  0  0999 V2000
    8.1648   -0.3351    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317   -0.6921    1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -1.5854    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -0.1208    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.4327    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5363    0.6498    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.6037    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.0173   -0.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3634    2.1443   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.1939   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.1983   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.6282   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.4207   -1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4300    1.5171   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    0.6929   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.4465    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.5362    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.5351    0.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0843    1.9485   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    2.2375   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    3.3530   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    0.9946   -0.2713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5513    1.2280    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156    0.2958    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380   -0.2318    2.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7573   -1.4673    2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.7639    1.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1759   -1.6194    2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.3763    0.8141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0002    0.0838   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    0.3904   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.0721   -1.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6493   -1.5767   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -0.9556   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -1.1862   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -2.4277   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    0.2631    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095    0.3457    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -1.1892    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -1.2420    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.2752    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    1.1946    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    2.2323    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    2.3893    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.7339   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    2.9080   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    2.7302   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.0901   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.9278   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -1.8361   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -0.2432   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.4934   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    1.6924   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.9967   -3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    2.4199   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.3396    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    1.4689    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    2.4272    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.9908    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4395    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    1.2662   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111    2.2710    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    0.7943    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771   -0.5618    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037    0.5003    2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -1.7518    3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -1.2407    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761   -2.2586    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.4457    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.9909    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.5355    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.1555    3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    1.2032    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.9692   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    0.4067   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.4646   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.2423   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -2.1390   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -1.9226   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -1.8892   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -1.8246   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -1.7500   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -0.2338   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -2.8679    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -2.9785   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -2.5342    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 22 20  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 22 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 10 34  1  0
 34 35  1  0
 34 36  1  0
 34  5  1  0
 15  8  1  0
 29 18  1  0
 32 13  1  0
 32 18  1  0
 29 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  1
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  1
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  1
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
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  C   UNK     0     -10.766   2.530   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.100   1.760   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.766   4.070   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       1.237   7.920   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0       4.083   5.321   0.000  0.00  0.00           O+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   36                                             
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   33                                                       
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   37                                                  
CONECT   32   14   31                                                       
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   15                                                            
CONECT   37   31                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0036674
HETATM    1  C1  UNL     1       8.165  -0.335   1.498  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.732  -0.692   1.552  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.374  -1.585   2.328  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.747  -0.121   0.813  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.363  -0.433   0.834  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.536   0.650   1.467  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.939   1.604   0.522  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.194   1.017  -0.657  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.363   2.144  -1.688  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.855  -0.194  -1.237  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.800  -1.198  -1.682  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.582  -0.628  -2.298  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.148   0.421  -1.479  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.430   1.517  -2.471  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.774   0.693  -0.358  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.164   1.447   0.800  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.973   0.536   1.332  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.976   0.535   0.226  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.084   1.948  -0.137  1.00  0.00           O  
HETATM   20  C17 UNL     1      -3.382   2.237  -0.456  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.803   3.353  -0.833  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.179   0.995  -0.271  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.551   1.228   0.189  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.116   0.296   1.185  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.138  -0.232   2.198  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.757  -1.467   2.819  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.926  -0.764   1.374  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.176  -1.619   2.337  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.272   0.376   0.814  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.000   0.084  -1.434  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.614   0.390  -2.034  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.530  -0.072  -1.035  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.649  -1.577  -1.118  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.843  -0.956  -0.452  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.105  -1.186  -1.326  1.00  0.00           C  
HETATM   36  C32 UNL     1       3.441  -2.428  -0.225  1.00  0.00           C  
HETATM   37  H1  UNL     1       8.417   0.263   2.384  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.310   0.346   0.608  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.834  -1.189   1.328  1.00  0.00           H  
HETATM   40  H4  UNL     1       4.354  -1.242   1.600  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.755   0.275   2.156  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.238   1.195   2.137  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.828   2.232   0.166  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.349   2.389   1.007  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.660   1.734  -2.672  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.618   2.908  -1.621  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.326   2.730  -1.479  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.352   0.090  -2.219  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.542  -1.928  -0.923  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.272  -1.836  -2.496  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.911  -0.243  -3.312  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.062  -1.493  -2.564  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.395   1.692  -3.226  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.083   0.997  -3.254  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.867   2.420  -2.074  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.870  -0.340   0.130  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.759   1.469   1.708  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.255   2.427   0.504  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.390   0.991   2.233  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.471  -0.439   1.496  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.235   1.266  -0.698  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.611   2.271   0.621  1.00  0.00           H  
HETATM   63  H27 UNL     1      -6.939   0.794   1.742  1.00  0.00           H  
HETATM   64  H28 UNL     1      -6.577  -0.562   0.656  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.804   0.500   2.931  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.264  -1.752   3.769  1.00  0.00           H  
HETATM   67  H31 UNL     1      -6.829  -1.241   3.085  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.776  -2.259   2.070  1.00  0.00           H  
HETATM   69  H33 UNL     1      -4.511  -1.446   0.684  1.00  0.00           H  
HETATM   70  H34 UNL     1      -2.253  -1.991   1.885  1.00  0.00           H  
HETATM   71  H35 UNL     1      -3.809  -2.535   2.532  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.032  -1.155   3.332  1.00  0.00           H  
HETATM   73  H37 UNL     1      -3.314   1.203   1.612  1.00  0.00           H  
HETATM   74  H38 UNL     1      -4.158  -0.969  -1.264  1.00  0.00           H  
HETATM   75  H39 UNL     1      -4.720   0.407  -2.228  1.00  0.00           H  
HETATM   76  H40 UNL     1      -2.666   1.465  -2.160  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.630  -0.242  -2.936  1.00  0.00           H  
HETATM   78  H42 UNL     1      -0.805  -2.139  -0.735  1.00  0.00           H  
HETATM   79  H43 UNL     1      -1.985  -1.923  -2.145  1.00  0.00           H  
HETATM   80  H44 UNL     1      -2.511  -1.889  -0.487  1.00  0.00           H  
HETATM   81  H45 UNL     1       4.827  -1.825  -2.199  1.00  0.00           H  
HETATM   82  H46 UNL     1       5.824  -1.750  -0.733  1.00  0.00           H  
HETATM   83  H47 UNL     1       5.470  -0.234  -1.736  1.00  0.00           H  
HETATM   84  H48 UNL     1       4.389  -2.868   0.221  1.00  0.00           H  
HETATM   85  H49 UNL     1       3.269  -2.979  -1.134  1.00  0.00           H  
HETATM   86  H50 UNL     1       2.717  -2.534   0.599  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   15
CONECT    9   45   46   47
CONECT   10   11   34   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   32
CONECT   14   53   54   55
CONECT   15   16   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   29   32
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   29   30
CONECT   23   24   61   62
CONECT   24   25   63   64
CONECT   25   26   27   65
CONECT   26   66   67   68
CONECT   27   28   29   69
CONECT   28   70   71   72
CONECT   29   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33
CONECT   33   78   79   80
CONECT   34   35   36
CONECT   35   81   82   83
CONECT   36   84   85   86
END

HMDB0036674
     RDKit          3D
Ursololactone
 86 91  0  0  0  0  0  0  0  0999 V2000
    8.1648   -0.3351    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317   -0.6921    1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -1.5854    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -0.1208    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.4327    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5363    0.6498    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.6037    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.0173   -0.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3634    2.1443   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.1939   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.1983   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -0.6282   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.4207   -1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4300    1.5171   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    0.6929   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.4465    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.5362    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.5351    0.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0843    1.9485   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    2.2375   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    3.3530   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    0.9946   -0.2713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5513    1.2280    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156    0.2958    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380   -0.2318    2.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7573   -1.4673    2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.7639    1.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1759   -1.6194    2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.3763    0.8141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0002    0.0838   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    0.3904   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.0721   -1.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6493   -1.5767   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -0.9556   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -1.1862   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -2.4277   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    0.2631    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095    0.3457    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -1.1892    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -1.2420    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.2752    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    1.1946    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    2.2323    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    2.3893    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.7339   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    2.9080   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    2.7302   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.0901   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.9278   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -1.8361   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -0.2432   -3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.4934   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    1.6924   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.9967   -3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    2.4199   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.3396    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    1.4689    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    2.4272    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.9908    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4395    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    1.2662   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111    2.2710    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    0.7943    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771   -0.5618    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037    0.5003    2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -1.7518    3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -1.2407    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761   -2.2586    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.4457    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.9909    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.5355    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.1555    3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    1.2032    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.9692   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    0.4067   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.4646   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.2423   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -2.1390   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -1.9226   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -1.8892   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -1.8246   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -1.7500   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -0.2338   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -2.8679    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -2.9785   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -2.5342    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-Acetoxy-28,13-ursanolide	HMDB
(1S,4S,5R,10S,13R,17S,18R,19S,20R)-4,5,9,9,13,19,20-Heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₀O₄

Average Molecular Weight

498.737

Monoisotopic Molecular Weight

498.370910088

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28290-51-9

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](OC(C)=O)C(C)(C)C4CC[C@@]32C)OC1=O

InChI Identifier

InChI=1S/C32H50O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h19-20,22-25H,9-18H2,1-8H3/t19-,20+,22?,23?,24+,25-,28+,29-,30+,31+,32+/m1/s1

InChI Key

NJLCBLDWBHWOFU-KEEAFDKNSA-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: HMDB0036674)
Cell membrane (HMDB: HMDB0036674)

Cellular substructure

Extracellular (HMDB: HMDB0036674)
Membrane (HMDB: HMDB0036674)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036674)

Source

Endogenous

Endogenous (HMDB: HMDB0036674)

Plant

Plant (HMDB: HMDB0036674)

Animal

Animal (HMDB: HMDB0036674)

Exogenous

Food

Food (HMDB: HMDB0036674)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036674)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036674)

Cellular process

Cell signaling (HMDB: HMDB0036674)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036674)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036674)

Nutrient

Nutrient (HMDB: HMDB0036674)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036674)

Emulsifier (HMDB: HMDB0036674)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	252 - 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	2.9e-05 g/L	ALOGPS
logP	6.41	ALOGPS
logP	7.01	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.96 m³·mol⁻¹	ChemAxon
Polarizability	59.37 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
DeepCCS	[M-2H]-	257.639	30932474
DeepCCS	[M+Na]+	231.657	30932474
AllCCS	[M+H]+	223.9	32859911
AllCCS	[M+H-H2O]+	222.5	32859911
AllCCS	[M+NH4]+	225.2	32859911
AllCCS	[M+Na]+	225.6	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	219.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ursololactone	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@@]32C)OC1=O	3872.8	Standard polar	33892256
Ursololactone	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@@]32C)OC1=O	3590.3	Standard non polar	33892256
Ursololactone	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@@]32C)OC1=O	3863.6	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 - Ursololactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2053900000-39e0148d358df3a9e4a5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ursololactone 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 - Ursololactone 10V, Positive-QTOF	splash10-0002-0000900000-ee4958f41f1489583119	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 20V, Positive-QTOF	splash10-0a4s-1014900000-7d0a77e09229c99f6eee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 40V, Positive-QTOF	splash10-0pc1-5019800000-b7cf32c8f9d903dedea9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 10V, Negative-QTOF	splash10-0002-0000900000-c92e45db536976d5dcfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 20V, Negative-QTOF	splash10-0a4i-2000900000-852696bcdef80a380418	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 40V, Negative-QTOF	splash10-0bt9-4100900000-e19bb4070260ab31d6d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 10V, Negative-QTOF	splash10-0a4j-9000800000-d0f36065b5f36a5d14f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 20V, Negative-QTOF	splash10-0a4i-9000200000-f2425db2466d4577bfda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 40V, Negative-QTOF	splash10-052b-6000900000-519fd590f84d7a364fec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 10V, Positive-QTOF	splash10-000j-0000900000-cccc354900d094d6ee8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 20V, Positive-QTOF	splash10-000b-0342900000-1b5fef21e41e482685c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ursololactone 40V, Positive-QTOF	splash10-000b-1971600000-5f798e52c28066042da1	2021-09-23	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

FDB015604

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

131752031

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 Ursololactone (HMDB0036674)

MOL for HMDB0036674 (Ursololactone)

3D MOL for HMDB0036674 (Ursololactone)

3D SDF for HMDB0036674 (Ursololactone)

3D-SDF for HMDB0036674 (Ursololactone)

PDB for HMDB0036674 (Ursololactone)

3D PDB for HMDB0036674 (Ursololactone)

SMILES for HMDB0036674 (Ursololactone)

INCHI for HMDB0036674 (Ursololactone)

Structure for HMDB0036674 (Ursololactone)

3D Structure for HMDB0036674 (Ursololactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra