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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:22:10 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034516

Secondary Accession Numbers

HMDB34516

Metabolite Identification

Common Name

3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid

Description

3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid.

Structure

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


  Mrv0541 05061307512D          

 35 39  0  0  0  0            999 V2000
    6.7298    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    4.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5897    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    3.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1608    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4476    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1608    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    4.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    4.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    5.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    1.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    2.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
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 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
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 31  7  1  0  0  0  0
 31 12  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 21  2  0  0  0  0
 33 23  1  0  0  0  0
 34 25  2  0  0  0  0
 35  8  1  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0034516
     RDKit          3D
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.4701    0.1168   -2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    0.0482   -1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307512D          

 35 39  0  0  0  0            999 V2000
    6.7298    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3628    1.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    2.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27 13  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  1  0  0  0  0
 28 18  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  0  0  0  0
 31  7  1  0  0  0  0
 31 12  1  0  0  0  0
 31 24  1  0  0  0  0
 31 30  1  0  0  0  0
 32 21  2  0  0  0  0
 33 23  1  0  0  0  0
 34 25  2  0  0  0  0
 35  8  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034516

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3

> <INCHI_KEY>
RMIVRCBSQPCSCQ-UHFFFAOYSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.7104

> <EXACT_MASS>
484.355260024

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.602623738024626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
6.177222092333333

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.723724335013664

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48941909028516

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351044135411111

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
139.03759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034516
     RDKit          3D
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.4701    0.1168   -2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    0.0482   -1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -1.1539   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -2.1531   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -1.2301    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.6381    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.3187    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    1.1041    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    1.2730    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    2.2401   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    1.7768    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    1.0847    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.8308    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    2.1945   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.0333   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.7368   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -0.7148   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.4060   -2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    0.1635   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    0.0600   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -0.4310   -2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    1.4603   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    1.4538   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    0.4469   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0075    0.1396   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -0.8262    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480   -1.3088    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -1.9634   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -0.7064    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.0280    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    0.5321    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    0.0186    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -1.3843    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -0.0711    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.8428   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    1.1692   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837   -0.2337   -3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -0.5407   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308   -3.3970   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -2.7085    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -2.8241    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093   -0.3399    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.6666    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    1.4453    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    1.7103    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.8200   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.3307   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    3.2534   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    2.8682    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.5459    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.8066    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.2311    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    3.0156    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    2.5356    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.2967   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.3475   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    1.1749   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -1.5053   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.1375   -3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -0.0820   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    2.0565   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    1.9742   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4074    2.4701   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.4598   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    0.9003    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6468   -0.2311   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104   -1.6823    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -0.4884    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -2.1854    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -2.6934   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669   -1.6159   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -2.5381   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.7598    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    0.8049    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -0.7622    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    0.1397    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.6389    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -1.8081    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -2.1228    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.4220    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6796    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -0.3259   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.8221   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35  5  1  0
 34  9  1  0
 32 13  1  0
 32 19  1  0
 29 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 10 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
 16 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 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
 34 81  1  0
 35 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.562   6.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.552   7.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.033   1.354   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.839   5.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.035   8.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.034   3.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.940   3.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.657   5.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.702   5.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.702   9.824   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.368   9.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.368   4.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.700   2.124   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.366   2.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.367   2.124   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.701   2.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.367   6.744   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.700   5.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.367   5.204   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.033   4.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.701   7.514   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.702   6.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.036   9.054   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.035   6.744   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.150   4.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.036   7.514   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.033   2.894   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.366   4.434   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.368   7.514   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.701   4.434   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.035   5.204   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.701   9.054   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.369   9.824   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.677   2.719   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.140   5.346   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   35                                                            
CONECT    9   12   22                                                       
CONECT   10   11   23                                                       
CONECT   11   10   29                                                       
CONECT   12    9   31                                                       
CONECT   13   14   27                                                       
CONECT   14   13   28                                                       
CONECT   15   16   27                                                       
CONECT   16   15   30                                                       
CONECT   17   19   21                                                       
CONECT   18   20   28                                                       
CONECT   19   17   20   30                                                  
CONECT   20   18   19   27                                                  
CONECT   21   17   24   32                                                  
CONECT   22    9   26   29                                                  
CONECT   23   10   26   33                                                  
CONECT   24   21   29   31                                                  
CONECT   25   28   34   35                                                  
CONECT   26    1    2   22   23                                             
CONECT   27    3   13   15   20                                             
CONECT   28    4   14   18   25                                             
CONECT   29    5   11   22   24                                             
CONECT   30    6   16   19   31                                             
CONECT   31    7   12   24   30                                             
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   25                                                            
CONECT   35    8   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0034516
HETATM    1  C1  UNL     1       7.470   0.117  -2.261  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.308   0.048  -1.420  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.994  -1.154  -0.812  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.710  -2.153  -0.996  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.794  -1.230   0.058  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.664  -2.638   0.599  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.918  -0.319   1.260  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.608   1.104   0.935  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.144   1.273   0.468  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.226   2.240  -0.686  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.307   1.777   1.625  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.998   1.085   1.803  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.365   0.831   0.473  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.118   2.195  -0.133  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.262  -0.033  -0.356  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.763  -0.737  -1.368  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.661  -0.715  -1.722  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.093  -1.406  -2.687  1.00  0.00           O  
HETATM   19  C16 UNL     1      -1.494   0.163  -0.865  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.964   0.060  -0.974  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.330  -0.431  -2.347  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.598   1.460  -0.918  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.076   1.454  -0.975  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.770   0.447  -0.129  1.00  0.00           C  
HETATM   25  O4  UNL     1      -7.007   0.140  -0.744  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.068  -0.826   0.106  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.448  -1.309   1.522  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.521  -1.963  -0.797  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.552  -0.706   0.156  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.229  -0.028   1.447  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.865   0.532   1.573  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.929   0.019   0.530  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.598  -1.384   0.899  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.662  -0.071   0.075  1.00  0.00           C  
HETATM   35  C31 UNL     1       3.594  -0.843  -0.820  1.00  0.00           C  
HETATM   36  H1  UNL     1       7.807   1.169  -2.220  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.184  -0.234  -3.256  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.248  -0.541  -1.800  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.931  -3.397  -0.154  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.373  -2.708   1.456  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.657  -2.824   1.026  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.009  -0.340   1.542  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.363  -0.667   2.141  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.324   1.445   0.173  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.785   1.710   1.842  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.682   1.820  -1.585  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.285   2.331  -1.077  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.894   3.253  -0.470  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.285   2.868   1.595  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.912   1.546   2.558  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.320   1.807   2.348  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.124   0.231   2.447  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.693   3.016   0.398  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.945   2.536   0.081  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.390   2.297  -1.183  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.429  -1.347  -1.958  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.255   1.175  -1.321  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.359  -1.505  -2.483  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.715   0.137  -3.092  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.377  -0.082  -2.632  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.270   2.056  -0.077  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.217   1.974  -1.848  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.407   2.470  -0.590  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.513   1.460  -2.012  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.079   0.900   0.860  1.00  0.00           H  
HETATM   66  H31 UNL     1      -7.647  -0.231  -0.078  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.510  -1.682   1.415  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.499  -0.488   2.234  1.00  0.00           H  
HETATM   69  H34 UNL     1      -4.866  -2.185   1.819  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.711  -2.693  -0.905  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.967  -1.616  -1.746  1.00  0.00           H  
HETATM   72  H37 UNL     1      -6.364  -2.538  -0.310  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.222  -1.760   0.075  1.00  0.00           H  
HETATM   74  H39 UNL     1      -3.953   0.805   1.582  1.00  0.00           H  
HETATM   75  H40 UNL     1      -3.484  -0.762   2.267  1.00  0.00           H  
HETATM   76  H41 UNL     1      -1.451   0.140   2.558  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.811   1.639   1.736  1.00  0.00           H  
HETATM   78  H43 UNL     1      -1.237  -1.808   1.703  1.00  0.00           H  
HETATM   79  H44 UNL     1      -0.628  -2.123   0.092  1.00  0.00           H  
HETATM   80  H45 UNL     1       0.420  -1.422   1.333  1.00  0.00           H  
HETATM   81  H46 UNL     1       2.654  -0.680   1.042  1.00  0.00           H  
HETATM   82  H47 UNL     1       3.912  -0.326  -1.722  1.00  0.00           H  
HETATM   83  H48 UNL     1       3.106  -1.822  -1.041  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   35
CONECT    6   39   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   11   34
CONECT   10   46   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   32
CONECT   14   53   54   55
CONECT   15   16   16   34
CONECT   16   17   56
CONECT   17   18   18   19
CONECT   19   20   32   57
CONECT   20   21   22   29
CONECT   21   58   59   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   26   65
CONECT   25   66
CONECT   26   27   28   29
CONECT   27   67   68   69
CONECT   28   70   71   72
CONECT   29   30   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33
CONECT   33   78   79   80
CONECT   34   35   81
CONECT   35   82   83
END

HMDB0034516
     RDKit          3D
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.4701    0.1168   -2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    0.0482   -1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -1.1539   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -2.1531   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -1.2301    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.6381    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.3187    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    1.1041    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    1.2730    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    2.2401   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    1.7768    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    1.0847    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.8308    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    2.1945   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.0333   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.7368   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -0.7148   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.4060   -2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    0.1635   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    0.0600   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -0.4310   -2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    1.4603   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    1.4538   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    0.4469   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0075    0.1396   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -0.8262    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480   -1.3088    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -1.9634   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -0.7064    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -0.0280    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    0.5321    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    0.0186    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -1.3843    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -0.0711    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.8428   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    1.1692   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837   -0.2337   -3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -0.5407   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308   -3.3970   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -2.7085    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -2.8241    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093   -0.3399    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.6666    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    1.4453    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    1.7103    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.8200   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.3307   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    3.2534   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    2.8682    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.5459    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.8066    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.2311    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    3.0156    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    2.5356    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.2967   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.3475   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    1.1749   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -1.5053   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.1375   -3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -0.0820   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    2.0565   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    1.9742   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4074    2.4701   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.4598   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    0.9003    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6468   -0.2311   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104   -1.6823    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -0.4884    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -2.1854    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -2.6934   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669   -1.6159   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -2.5381   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.7598    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    0.8049    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -0.7622    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    0.1397    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.6389    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -1.8081    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -2.1228    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.4220    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6796    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -0.3259   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.8221   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34 35  1  0
 35  5  1  0
 34  9  1  0
 32 13  1  0
 32 19  1  0
 29 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 10 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
 16 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 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
 34 81  1  0
 35 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-Oate	Generator
18-beta-Glycyrrhetinic acid methylester	HMDB
Methyl 18-beta-glycyrrhetate	HMDB
Methyl 18-beta-glycyrrhetinate	HMDB
Methyl glycyrrhetate	HMDB
Methyl glycyrrhetinate	HMDB
Methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid	Generator

Chemical Formula

C₃₁H₄₈O₄

Average Molecular Weight

484.7104

Monoisotopic Molecular Weight

484.355260024

IUPAC Name

methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate

Traditional Name

methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate

CAS Registry Number

1477-44-7

SMILES

COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3

InChI Key

RMIVRCBSQPCSCQ-UHFFFAOYSA-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
Cyclohexenone
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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: HMDB0034516)
Cell membrane (HMDB: HMDB0034516)

Cellular substructure

Extracellular (HMDB: HMDB0034516)
Membrane (HMDB: HMDB0034516)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034516)

Source

Endogenous

Endogenous (HMDB: HMDB0034516)

Plant

Plant (HMDB: HMDB0034516)

Animal

Animal (HMDB: HMDB0034516)

Exogenous

Food

Food (HMDB: HMDB0034516)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034516)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034516)

Cellular process

Cell signaling (HMDB: HMDB0034516)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034516)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034516)

Nutrient

Nutrient (HMDB: HMDB0034516)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034516)

Emulsifier (HMDB: HMDB0034516)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	253 - 255 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00055 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00079 g/L	ALOGPS
logP	5.44	ALOGPS
logP	6.18	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.04 m³·mol⁻¹	ChemAxon
Polarizability	57.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.212	31661259
DarkChem	[M-H]-	205.49	31661259
DeepCCS	[M-2H]-	255.561	30932474
DeepCCS	[M+Na]+	231.127	30932474
AllCCS	[M+H]+	221.9	32859911
AllCCS	[M+H-H2O]+	220.4	32859911
AllCCS	[M+NH4]+	223.3	32859911
AllCCS	[M+Na]+	223.7	32859911
AllCCS	[M-H]-	216.0	32859911
AllCCS	[M+Na-2H]-	218.3	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1	3864.5	Standard polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1	3513.5	Standard non polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1	3915.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid,1TMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3897.2	Semi standard non polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid,1TMS,isomer #2	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	3849.1	Semi standard non polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid,2TMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3833.0	Semi standard non polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid,2TMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	3649.8	Standard non polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid,1TBDMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4109.2	Semi standard non polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid,1TBDMS,isomer #2	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	4049.1	Semi standard non polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid,2TBDMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4262.8	Semi standard non polar	33892256
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid,2TBDMS,isomer #1	COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	4157.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-0216900000-b0489076f745d6c0ac06	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-002f-1030590000-36b989b631aa8ac77324	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 10V, Positive-QTOF	splash10-014r-0000900000-031e234ad7095ae2f633	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 20V, Positive-QTOF	splash10-014s-0122900000-6b1fbb96abcc840b4de7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 40V, Positive-QTOF	splash10-0ap0-1616900000-5a800f739edc943a0225	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 10V, Negative-QTOF	splash10-001i-0000900000-c8dbd3f6caaccf527add	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 20V, Negative-QTOF	splash10-001i-0000900000-89650a11686236183180	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 40V, Negative-QTOF	splash10-0gi9-1000900000-e7e9ccfe88f1528d35da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 10V, Negative-QTOF	splash10-001i-0000900000-00e3c5ea66f1dd5bb8ed	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 20V, Negative-QTOF	splash10-001i-0000900000-ecf2cdf168d8d96acde2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 40V, Negative-QTOF	splash10-001i-0000900000-7efe5b54b26f36c9608a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 10V, Positive-QTOF	splash10-000i-0000900000-f211f1922aa30d40e74e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 20V, Positive-QTOF	splash10-000i-0000900000-f1cdad9d7f5a4de232fb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid 40V, Positive-QTOF	splash10-016r-6988700000-a86867d4d70df5e3b2e5	2021-09-25	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

FDB013017

KNApSAcK ID

Not Available

Chemspider ID

546307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

629042

PDB ID

Not Available

ChEBI ID

175775

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1502221

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 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid (HMDB0034516)

MOL for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D MOL for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D SDF for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D-SDF for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

PDB for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D PDB for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

SMILES for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

INCHI for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

Structure for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D Structure for HMDB0034516 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra