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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:50:21 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036673

Secondary Accession Numbers

HMDB36673

Metabolite Identification

Common Name

3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid

Description

3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid, also known as 3α-acetomethoxy-11α-oxo-12-ursen-24-Oate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid.

Structure

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


  Mrv0541 01101309312D          

 39 43  0  0  0  0            999 V2000
   -6.2071   -3.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216   -4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216   -5.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2071   -5.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4927   -5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -4.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7782   -3.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -4.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0637   -2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -3.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3493   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -2.7303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6348   -3.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3505   -4.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -3.5553    0.0000 C   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
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  9 10  1  0  0  0  0
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  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
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  6 28  1  1  0  0  0
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 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 21 22  1  0  0  0  0
 18 39  1  1  0  0  0
M  END

HMDB0036673
     RDKit          3D
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid
 88 92  0  0  0  0  0  0  0  0999 V2000
    5.6084   -3.7674   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -2.8156    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -1.4758    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.2360   -0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -0.3716    0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6263   -2.2764   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 01101309312D          

 39 43  0  0  0  0            999 V2000
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   -2.6348   -1.9053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2059   -2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6361   -5.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216   -6.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -6.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216   -6.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -4.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -2.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -3.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216   -7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3506   -5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0650   -5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3505   -4.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -3.5553    0.0000 C   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  2  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
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  6  0  0  0
  4 24  1  1  0  0  0
  4 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  6 28  1  1  0  0  0
 10 29  1  1  0  0  0
 13 30  1  6  0  0  0
 12 31  2  0  0  0  0
 15 32  1  1  0  0  0
 20 33  1  1  0  0  0
 19 34  1  6  0  0  0
 27 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 21 22  1  0  0  0  0
 18 39  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036673

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)C2[C@@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(C3CC[C@@]12C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24?,25-,26+,27?,29-,30+,31-,32-,33-/m1/s1

> <INCHI_KEY>
LFLJTCVAAOWHTD-BHPNAFPPSA-N

> <FORMULA>
C33H50O5

> <MOLECULAR_WEIGHT>
526.7471

> <EXACT_MASS>
526.36582471

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
61.15051578994005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
6.605319478999997

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.108203744669726

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
148.2626

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036673
     RDKit          3D
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid
 88 92  0  0  0  0  0  0  0  0999 V2000
    5.6084   -3.7674   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -2.8156    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -1.4758    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.2360   -0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -0.3716    0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3482   -0.3356    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.4226    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -1.5338    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -2.1020    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -1.2784   -0.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6263   -2.2764   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.1475   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.1445   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    2.1629   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.2513   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    0.2449   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.1486   -0.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2779    1.2609   -1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4578    0.7196   -2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.2723   -0.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9195    3.2511    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    1.6464    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.7178    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -0.3618    0.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4849   -1.2232    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -1.2810    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.9028    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.7953    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9767   -0.2348    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -0.2444   -1.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5763   -1.4521   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.9142   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.0571   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.9451    0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1222    2.0553    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    2.9453    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    4.1182    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    2.6764    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -4.7864    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499   -3.5825    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -3.8054   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    0.5179    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527   -0.2728    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -1.2636    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    0.5330    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -2.3449    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.2299    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -3.1237    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -2.3659    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -3.0867   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -1.8145   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.8001   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -0.2830   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    2.0865   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -0.7321   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.8274   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    1.0256   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829   -0.3940   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205    1.0768   -3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    2.8807   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    4.0426    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    2.7938    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    3.7401   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395    1.2742    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594    2.5036    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    0.2440    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    1.3061    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -2.0296   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511   -1.7632    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   -0.6543   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -2.1847    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -0.8103    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -2.7794    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -2.2670   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    0.6255    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.9941    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.2265    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -1.2485   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.4085   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.3747   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.8905   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.7225   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    0.4146   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    2.1057   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.8856    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    4.6564    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    4.8512    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    3.8956    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  5  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  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 12 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34  5  1  0
 30  7  1  0
 28 10  1  0
 28 16  1  0
 24 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 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
 12 53  1  0
 15 54  1  0
 17 55  1  6
 18 56  1  6
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
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 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
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 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  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     -11.587  -7.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.920  -8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.920  -9.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.587 -10.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.253  -9.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.253  -8.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.919  -7.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.919 -10.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.586  -9.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.586  -8.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.586  -5.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.919  -5.867   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.252  -7.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.252  -5.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.918  -5.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.918  -8.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.585  -7.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.585  -5.867   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.585  -2.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.918  -3.557   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.251  -5.097   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.251  -3.557   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.254 -10.487   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.587 -12.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.920 -11.257   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.253 -12.797   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.920 -12.797   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.253  -6.637   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.586  -6.637   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.252  -8.947   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.253  -5.097   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -4.918  -6.637   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -6.252  -2.787   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.585  -1.247   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.920 -14.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.588  -9.717   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.921 -10.487   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -15.588  -8.177   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.251  -6.637   0.000  0.00  0.00           C+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   28                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   29                                             
CONECT   11   12   14                                                       
CONECT   12    7   11   31                                                  
CONECT   13   10   14   16   30                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   32                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   39                                             
CONECT   19   20   22   34                                                  
CONECT   20   15   19   33                                                  
CONECT   21   18   22                                                       
CONECT   22   19   21                                                       
CONECT   23    3   36                                                       
CONECT   24    4   26   27                                                  
CONECT   25    4                                                            
CONECT   26   24                                                            
CONECT   27   24   35                                                       
CONECT   28    6                                                            
CONECT   29   10                                                            
CONECT   30   13                                                            
CONECT   31   12                                                            
CONECT   32   15                                                            
CONECT   33   20                                                            
CONECT   34   19                                                            
CONECT   35   27                                                            
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   18                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0036673
HETATM    1  C1  UNL     1       5.608  -3.767  -0.208  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.776  -2.816   0.361  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.908  -1.476   0.052  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.837  -1.236  -0.776  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.117  -0.372   0.565  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.348  -0.336   2.083  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.628  -0.423   0.363  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.942  -1.534   1.078  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.731  -2.102   0.487  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.081  -1.278  -0.462  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.626  -2.276  -1.503  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.674  -0.148  -1.097  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.085   1.145  -0.736  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.629   2.163  -0.258  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.372   1.251  -0.977  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.107   0.245  -0.528  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.573   0.149  -0.671  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.278   1.261  -1.320  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.458   0.720  -2.158  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.897   2.272  -0.392  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.920   3.251   0.193  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.654   1.646   0.751  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.751   0.718   1.476  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.273  -0.362   0.581  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.485  -1.223   0.197  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.398  -1.281   1.404  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.320  -1.903   0.507  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.349  -0.795   0.224  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.977  -0.235   1.619  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.169  -0.244  -1.043  1.00  0.00           C  
HETATM   31  C28 UNL     1       2.576  -1.452  -1.915  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.812   0.914  -1.731  1.00  0.00           C  
HETATM   33  C30 UNL     1       4.286   1.057  -1.431  1.00  0.00           C  
HETATM   34  C31 UNL     1       4.624   0.945   0.020  1.00  0.00           C  
HETATM   35  O4  UNL     1       4.122   2.055   0.720  1.00  0.00           O  
HETATM   36  C32 UNL     1       4.961   2.945   1.392  1.00  0.00           C  
HETATM   37  C33 UNL     1       4.493   4.118   2.137  1.00  0.00           C  
HETATM   38  O5  UNL     1       6.201   2.676   1.322  1.00  0.00           O  
HETATM   39  H1  UNL     1       5.266  -4.786   0.129  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.650  -3.583   0.096  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.587  -3.805  -1.313  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.829   0.518   2.542  1.00  0.00           H  
HETATM   43  H5  UNL     1       5.453  -0.273   2.208  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.004  -1.264   2.548  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.285   0.533   0.883  1.00  0.00           H  
HETATM   46  H8  UNL     1       2.714  -2.345   1.212  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.808  -1.230   2.165  1.00  0.00           H  
HETATM   48  H10 UNL     1       0.952  -3.124   0.080  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.049  -2.366   1.354  1.00  0.00           H  
HETATM   50  H12 UNL     1      -1.093  -3.087  -0.864  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.321  -1.814  -2.191  1.00  0.00           H  
HETATM   52  H14 UNL     1       0.151  -2.800  -2.050  1.00  0.00           H  
HETATM   53  H15 UNL     1       0.478  -0.283  -2.214  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.847   2.086  -1.453  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.698  -0.732  -1.381  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.683   1.827  -2.053  1.00  0.00           H  
HETATM   57  H19 UNL     1      -6.428   1.026  -1.771  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.383  -0.394  -2.243  1.00  0.00           H  
HETATM   59  H21 UNL     1      -5.421   1.077  -3.210  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.638   2.881  -0.962  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.499   4.043   0.693  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.153   2.794   0.835  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.397   3.740  -0.660  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.640   1.274   0.481  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.859   2.504   1.464  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.334   0.244   2.292  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.960   1.306   1.973  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.194  -2.030  -0.504  1.00  0.00           H  
HETATM   69  H31 UNL     1      -5.751  -1.763   1.151  1.00  0.00           H  
HETATM   70  H32 UNL     1      -6.364  -0.654  -0.073  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.967  -2.185   1.783  1.00  0.00           H  
HETATM   72  H34 UNL     1      -3.005  -0.810   2.302  1.00  0.00           H  
HETATM   73  H35 UNL     1      -1.867  -2.779   0.993  1.00  0.00           H  
HETATM   74  H36 UNL     1      -2.882  -2.267  -0.381  1.00  0.00           H  
HETATM   75  H37 UNL     1      -1.674   0.625   1.792  1.00  0.00           H  
HETATM   76  H38 UNL     1      -0.995  -0.994   2.395  1.00  0.00           H  
HETATM   77  H39 UNL     1       0.019   0.227   1.588  1.00  0.00           H  
HETATM   78  H40 UNL     1       3.602  -1.248  -2.350  1.00  0.00           H  
HETATM   79  H41 UNL     1       1.925  -1.409  -2.789  1.00  0.00           H  
HETATM   80  H42 UNL     1       2.658  -2.375  -1.367  1.00  0.00           H  
HETATM   81  H43 UNL     1       2.371   1.890  -1.618  1.00  0.00           H  
HETATM   82  H44 UNL     1       2.779   0.723  -2.852  1.00  0.00           H  
HETATM   83  H45 UNL     1       4.904   0.415  -2.095  1.00  0.00           H  
HETATM   84  H46 UNL     1       4.579   2.106  -1.739  1.00  0.00           H  
HETATM   85  H47 UNL     1       5.745   0.886   0.080  1.00  0.00           H  
HETATM   86  H48 UNL     1       3.658   4.656   1.686  1.00  0.00           H  
HETATM   87  H49 UNL     1       5.351   4.851   2.175  1.00  0.00           H  
HETATM   88  H50 UNL     1       4.227   3.896   3.191  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   34
CONECT    6   42   43   44
CONECT    7    8   30   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   12   28
CONECT   11   50   51   52
CONECT   12   13   30   53
CONECT   13   14   14   15
CONECT   15   16   16   54
CONECT   16   17   28
CONECT   17   18   24   55
CONECT   18   19   20   56
CONECT   19   57   58   59
CONECT   20   21   22   60
CONECT   21   61   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32
CONECT   31   78   79   80
CONECT   32   33   81   82
CONECT   33   34   83   84
CONECT   34   35   85
CONECT   35   36
CONECT   36   37   38   38
CONECT   37   86   87   88
END

HMDB0036673
     RDKit          3D
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid
 88 92  0  0  0  0  0  0  0  0999 V2000
    5.6084   -3.7674   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -2.8156    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -1.4758    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.2360   -0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -0.3716    0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3482   -0.3356    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.4226    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -1.5338    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -2.1020    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -1.2784   -0.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6263   -2.2764   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.1475   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    1.1445   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    2.1629   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.2513   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    0.2449   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.1486   -0.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2779    1.2609   -1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4578    0.7196   -2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    2.2723   -0.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9195    3.2511    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    1.6464    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.7178    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -0.3618    0.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4849   -1.2232    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -1.2810    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.9028    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.7953    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9767   -0.2348    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -0.2444   -1.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5763   -1.4521   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.9142   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.0571   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.9451    0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1222    2.0553    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    2.9453    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    4.1182    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    2.6764    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -4.7864    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499   -3.5825    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -3.8054   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    0.5179    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527   -0.2728    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -1.2636    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    0.5330    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -2.3449    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.2299    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -3.1237    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -2.3659    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -3.0867   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -1.8145   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.8001   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -0.2830   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    2.0865   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -0.7321   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.8274   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    1.0256   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829   -0.3940   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205    1.0768   -3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    2.8807   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    4.0426    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    2.7938    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    3.7401   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395    1.2742    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594    2.5036    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    0.2440    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    1.3061    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -2.0296   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511   -1.7632    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   -0.6543   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -2.1847    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -0.8103    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -2.7794    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -2.2670   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    0.6255    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.9941    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.2265    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -1.2485   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.4085   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.3747   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.8905   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.7225   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    0.4146   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    2.1057   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.8856    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    4.6564    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    4.8512    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    3.8956    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 24 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
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  9 48  1  0
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 33 83  1  0
 33 84  1  0
 34 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a-Acetomethoxy-11a-oxo-12-ursen-24-Oate	Generator
3a-Acetomethoxy-11a-oxo-12-ursen-24-Oic acid	Generator
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-Oate	Generator
3Α-acetomethoxy-11α-oxo-12-ursen-24-Oate	Generator
3Α-acetomethoxy-11α-oxo-12-ursen-24-Oic acid	Generator
Methyl (3R,4R,6ar,6BS,8ar,11R,12S,12ar,14BS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid	HMDB

Chemical Formula

C₃₃H₅₀O₅

Average Molecular Weight

526.7471

Monoisotopic Molecular Weight

526.36582471

IUPAC Name

methyl (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate

Traditional Name

methyl (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate

CAS Registry Number

17019-95-3

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)C2[C@@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(C3CC[C@@]12C)C(=O)OC

InChI Identifier

InChI=1S/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24?,25-,26+,27?,29-,30+,31-,32-,33-/m1/s1

InChI Key

LFLJTCVAAOWHTD-BHPNAFPPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Cyclohexenone
Dicarboxylic acid or derivatives
Methyl ester
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036673)
Cell membrane (HMDB: HMDB0036673)

Cellular substructure

Extracellular (HMDB: HMDB0036673)
Membrane (HMDB: HMDB0036673)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036673)

Source

Endogenous

Endogenous (HMDB: HMDB0036673)

Plant

Plant (HMDB: HMDB0036673)

Animal

Animal (HMDB: HMDB0036673)

Exogenous

Food

Food (HMDB: HMDB0036673)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036673)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036673)

Cellular process

Cell signaling (HMDB: HMDB0036673)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036673)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036673)

Nutrient

Nutrient (HMDB: HMDB0036673)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036673)

Emulsifier (HMDB: HMDB0036673)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 190 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	5.73	ALOGPS
logP	6.61	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.26 m³·mol⁻¹	ChemAxon
Polarizability	61.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]-	267.961	30932474
DeepCCS	[M+Na]+	241.96	30932474
AllCCS	[M+H]+	226.7	32859911
AllCCS	[M+H-H2O]+	225.4	32859911
AllCCS	[M+NH4]+	227.9	32859911
AllCCS	[M+Na]+	228.3	32859911
AllCCS	[M-H]-	220.3	32859911
AllCCS	[M+Na-2H]-	223.1	32859911
AllCCS	[M+HCOO]-	226.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)C2[C@@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(C3CC[C@@]12C)C(=O)OC	4570.3	Standard polar	33892256
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)C2[C@@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(C3CC[C@@]12C)C(=O)OC	3594.1	Standard non polar	33892256
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)C2[C@@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(C3CC[C@@]12C)C(=O)OC	3977.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid,1TMS,isomer #1	COC(=O)[C@]1(C)C2CC[C@]3(C)C(=C(O[Si](C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O	3718.2	Semi standard non polar	33892256
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid,1TMS,isomer #1	COC(=O)[C@]1(C)C2CC[C@]3(C)C(=C(O[Si](C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O	3637.7	Standard non polar	33892256
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid,1TBDMS,isomer #1	COC(=O)[C@]1(C)C2CC[C@]3(C)C(=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O	3924.0	Semi standard non polar	33892256
3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid,1TBDMS,isomer #1	COC(=O)[C@]1(C)C2CC[C@]3(C)C(=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O	3886.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-1031940000-61c385a79f78c479a707	2017-09-01	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 - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 10V, Positive-QTOF	splash10-004i-0000960000-8d80817c2b2f504de57b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 20V, Positive-QTOF	splash10-066r-0101910000-572aaaecdf952c49a74a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 40V, Positive-QTOF	splash10-0avi-1221910000-d9701463bb7c23cbd45f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 10V, Negative-QTOF	splash10-004i-1000790000-dde6e2f3ea4f431828a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 20V, Negative-QTOF	splash10-0563-3000930000-e383eb2a9a8af5aab87f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 40V, Negative-QTOF	splash10-05fr-5000900000-d99ceb19ba21333ec5e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 10V, Positive-QTOF	splash10-004i-0000590000-ab4b29beff0a63a881d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 20V, Positive-QTOF	splash10-05di-2901740000-ff791a57d67bf60f4141	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 40V, Positive-QTOF	splash10-0a5i-5930410000-df80b1b8f071006a8a8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 10V, Negative-QTOF	splash10-0a4i-9000020000-a4410771182fcfb31590	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 20V, Negative-QTOF	splash10-0a4i-9000030000-8cd7a6c7afcd448cc73f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid 40V, Negative-QTOF	splash10-0a4i-9000130000-503addd2b5f72a7c057c	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

FDB015603

KNApSAcK ID

Not Available

Chemspider ID

35014190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752030

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 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid (HMDB0036673)

MOL for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

3D MOL for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

3D SDF for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

3D-SDF for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

PDB for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

3D PDB for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

SMILES for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

INCHI for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

Structure for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

3D Structure for HMDB0036673 (3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra