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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:50 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002360

Secondary Accession Numbers

HMDB02360

Metabolite Identification

Common Name

Erythrodiol

Description

Erythrodiol is a pentacyclic triterpene, found in the non-glyceride fraction of olive pomace oil (Olive pomace oil, also known as "orujo" olive oil, is a blend of refined-pomace oil and virgin olive oil, fit for human consumption). Pentacyclic triterpenes are natural compounds which are widely distributed in plants. These natural products have been demonstrated to possess anti-inflammatory properties. Triterpenoids have been reported to possess antioxidant properties, since they prevent lipid peroxidation and suppress superoxide anion generation. The triterpenes have a history of medicinal use in many Asian countries. Erythrodiol exhibits both pro- and anti-inflammatory properties depending on chemical structure and dose and may be useful in modulating the immune response; further studies are required to confirm the immunomodulatory behaviour of this triterpenoid, and characterise the mechanisms underlying the biphasic nature of some aspects of the inflammatory response. (PMID: 17292619 , 15522132 ).

Structure

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

Erythrodiol
  Mrv1572001071617142D          

 35 39  0  0  0  0            999 V2000
    3.1584   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -3.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5872   -3.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8728   -4.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -3.8717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4440   -4.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -4.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -4.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8741   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5730    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4452   -2.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8740   -2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885   -1.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5872   -2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 17 31  1  6  0  0  0
 13 32  1  6  0  0  0
 12 33  1  1  0  0  0
  4 34  1  6  0  0  0
  3 35  1  1  0  0  0
M  END

HMDB0002360
     RDKit          3D
Erythrodiol
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.7197    0.7748   -2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.0545   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    2.5766   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2529   -2.0007   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4837    2.7498   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 80  1  6
 32 81  1  0
 32 82  1  0
M  END

Erythrodiol
  Mrv1572001071617142D          

 35 39  0  0  0  0            999 V2000
    3.1584   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -3.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5872   -3.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7306   -3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -3.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -4.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  1  0  0  0
 20 29  1  1  0  0  0
 29 30  1  0  0  0  0
 17 31  1  6  0  0  0
 13 32  1  6  0  0  0
 12 33  1  1  0  0  0
  4 34  1  6  0  0  0
  3 35  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0002360

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
PSZDOEIIIJFCFE-OSQDELBUSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
54.93903126335444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
6.122369677666668

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.92077743176088

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6408884388998323

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.682

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythrodiol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002360
     RDKit          3D
Erythrodiol
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.7197    0.7748   -2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.0545   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    2.5766   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050    0.7783    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.6237    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -1.0436    0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6953   -2.5910    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -2.9155    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -0.6188    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.7645    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.0482    0.5937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3904    1.3591    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.8046   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.5957   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.8230   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -0.5418   -0.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8283   -0.6004   -0.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3712   -1.7535    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -0.8511   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.1989   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.1399   -1.2292 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1811   -0.9753   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.9185   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    0.5942    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    2.4073   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    0.7511   -0.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6429    1.4804    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    1.5042    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.0380    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0672   -0.5146    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.7414   -0.8011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3329    0.4211   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300   -0.2325   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    1.4966   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    0.9227   -3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    3.1015   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    2.7901   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    2.9733   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    1.5334    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199    0.9780    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694   -1.2684   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817   -0.7016    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -3.0185   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -2.9121    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -3.8437    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    0.3689    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -1.3106    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.2807    2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -1.8297    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    2.1202    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    1.6178    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    1.4367    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -2.1788   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -2.0007   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -2.7221   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.2046   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -2.4175    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -2.5034   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -1.5354    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.9440   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.4587   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.8737   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    0.7333   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    0.7678   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -1.7718   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.3253    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.5201    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    1.3881    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.4542   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    3.0209    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    2.7498   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    1.3647   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.2494    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    2.5705    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    1.9858   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    2.0664    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    0.2704    2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -0.5782    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -1.4917    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -1.6251   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.1903   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    1.1563   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 13 31  1  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  6
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  6
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Erythrodiol                                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       5.896  -5.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.229  -4.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.563  -5.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.563  -7.227   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.229  -7.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.896  -7.227   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.562  -7.997   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.229  -9.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.895  -8.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.896  -7.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.230  -7.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.230  -5.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.896  -4.917   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.897  -3.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.230  -2.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.564  -3.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.564  -4.917   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.898  -5.687   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.231  -4.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.231  -3.377   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.898  -2.607   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.898  -1.067   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.231  -0.297   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.565  -1.068   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.565  -2.608   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.003   1.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.463   1.039   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      13.898  -4.147   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      16.565  -4.147   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.899  -3.377   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.564  -6.457   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       9.896  -6.457   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      11.230  -4.147   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       8.563  -8.767   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       8.563  -4.147   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13   35                                             
CONECT    4    3    5   10   34                                             
CONECT    5    4    6    8    9                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17   33                                             
CONECT   13   12    3   14   32                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   31                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25   29                                             
CONECT   21   20   16   22   28                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26   27                                             
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   23                                                            
CONECT   28   21                                                            
CONECT   29   20   30                                                       
CONECT   30   29                                                            
CONECT   31   17                                                            
CONECT   32   13                                                            
CONECT   33   12                                                            
CONECT   34    4                                                            
CONECT   35    3                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0002360
HETATM    1  C1  UNL     1      -5.720   0.775  -2.290  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.627   1.055  -1.243  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.411   2.577  -1.333  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.205   0.778   0.082  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.055  -0.624   0.507  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.612  -1.044   0.480  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.695  -2.591   0.593  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.326  -2.916   1.775  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.970  -0.619   1.743  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.468  -0.765   1.825  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.841  -0.048   0.594  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.390   1.359   0.739  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.435  -0.805  -0.511  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.694  -1.596  -1.238  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.750  -1.823  -1.056  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.312  -0.542  -0.515  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.828  -0.600  -0.469  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.371  -1.754   0.275  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.236  -0.851  -1.942  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.505  -0.199  -2.313  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.459   0.140  -1.229  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.181  -0.975  -0.744  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.820   0.919  -0.103  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.485   0.594   1.173  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.093   2.407  -0.394  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.343   0.751  -0.159  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.643   1.480   0.950  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.134   1.504   0.699  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.635   0.038   0.659  1.00  0.00           C  
HETATM   30  C28 UNL     1       1.067  -0.515   1.996  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.893  -0.741  -0.801  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.333   0.421  -1.601  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.130  -0.232  -2.102  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.545   1.497  -2.089  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.342   0.923  -3.311  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.018   3.102  -0.566  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.351   2.790  -1.110  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.718   2.973  -2.314  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.854   1.533   0.811  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.320   0.978   0.024  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.669  -1.268  -0.150  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.382  -0.702   1.579  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.157  -3.018  -0.298  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.628  -2.912   0.635  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.678  -3.844   1.700  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.270   0.369   2.147  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.339  -1.311   2.570  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.165  -0.281   2.768  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.258  -1.830   1.829  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.862   2.120   0.154  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.200   1.618   1.826  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.479   1.437   0.667  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.130  -2.179  -2.086  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.253  -2.001  -2.049  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.978  -2.722  -0.456  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.123   0.205  -1.356  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.584  -2.418   0.721  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.940  -2.503  -0.360  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.073  -1.535   1.094  1.00  0.00           H  
HETATM   60  H28 UNL     1       3.288  -1.944  -2.135  1.00  0.00           H  
HETATM   61  H29 UNL     1       2.441  -0.459  -2.639  1.00  0.00           H  
HETATM   62  H30 UNL     1       5.056  -0.874  -3.033  1.00  0.00           H  
HETATM   63  H31 UNL     1       4.330   0.733  -2.911  1.00  0.00           H  
HETATM   64  H32 UNL     1       6.269   0.768  -1.713  1.00  0.00           H  
HETATM   65  H33 UNL     1       6.038  -1.772  -1.302  1.00  0.00           H  
HETATM   66  H34 UNL     1       6.135  -0.325   1.067  1.00  0.00           H  
HETATM   67  H35 UNL     1       4.828   0.520   2.059  1.00  0.00           H  
HETATM   68  H36 UNL     1       6.242   1.388   1.458  1.00  0.00           H  
HETATM   69  H37 UNL     1       6.157   2.454  -0.705  1.00  0.00           H  
HETATM   70  H38 UNL     1       4.934   3.021   0.517  1.00  0.00           H  
HETATM   71  H39 UNL     1       4.484   2.750  -1.254  1.00  0.00           H  
HETATM   72  H40 UNL     1       3.036   1.365  -1.077  1.00  0.00           H  
HETATM   73  H41 UNL     1       2.926   1.249   1.960  1.00  0.00           H  
HETATM   74  H42 UNL     1       2.936   2.570   0.815  1.00  0.00           H  
HETATM   75  H43 UNL     1       1.038   1.986  -0.297  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.713   2.066   1.540  1.00  0.00           H  
HETATM   77  H45 UNL     1       0.768   0.270   2.755  1.00  0.00           H  
HETATM   78  H46 UNL     1       2.157  -0.578   2.141  1.00  0.00           H  
HETATM   79  H47 UNL     1       0.659  -1.492   2.251  1.00  0.00           H  
HETATM   80  H48 UNL     1      -3.162  -1.625  -1.477  1.00  0.00           H  
HETATM   81  H49 UNL     1      -3.435   0.190  -2.716  1.00  0.00           H  
HETATM   82  H50 UNL     1      -2.482   1.156  -1.662  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   32
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    9   31
CONECT    7    8   43   44
CONECT    8   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   29
CONECT   12   50   51   52
CONECT   13   14   14   31
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   29   56
CONECT   17   18   19   26
CONECT   18   57   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   25   26
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   27   72
CONECT   27   28   73   74
CONECT   28   29   75   76
CONECT   29   30
CONECT   30   77   78   79
CONECT   31   32   80
CONECT   32   81   82
END

HMDB0002360
     RDKit          3D
Erythrodiol
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.7197    0.7748   -2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.0545   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    2.5766   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050    0.7783    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.6237    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -1.0436    0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6953   -2.5910    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -2.9155    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -0.6188    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.7645    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.0482    0.5937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3904    1.3591    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.8046   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.5957   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.8230   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -0.5418   -0.5145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8283   -0.6004   -0.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3712   -1.7535    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -0.8511   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.1989   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.1399   -1.2292 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1811   -0.9753   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.9185   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    0.5942    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    2.4073   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    0.7511   -0.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6429    1.4804    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    1.5042    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.0380    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0672   -0.5146    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.7414   -0.8011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3329    0.4211   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300   -0.2325   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    1.4966   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    0.9227   -3.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    3.1015   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    2.7901   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    2.9733   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    1.5334    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199    0.9780    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694   -1.2684   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817   -0.7016    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -3.0185   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -2.9121    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -3.8437    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    0.3689    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -1.3106    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.2807    2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -1.8297    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    2.1202    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    1.6178    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    1.4367    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -2.1788   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -2.0007   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -2.7221   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.2046   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -2.4175    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -2.5034   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -1.5354    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.9440   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.4587   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.8737   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    0.7333   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    0.7678   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -1.7718   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.3253    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.5201    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    1.3881    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.4542   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    3.0209    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    2.7498   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    1.3647   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.2494    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    2.5705    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    1.9858   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    2.0664    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    0.2704    2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -0.5782    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -1.4917    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -1.6251   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.1903   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    1.1563   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 13 31  1  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 29 11  1  0
 29 16  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  6
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  6
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta)-Olean-12-ene-3,28-diol	ChEBI
3beta,28-Dihydroxy-ole-12-ene	ChEBI
3beta-Erythrodiol	ChEBI
Oleanolic alcohol	ChEBI
(3b)-Olean-12-ene-3,28-diol	Generator
(3Β)-olean-12-ene-3,28-diol	Generator
3b,28-Dihydroxy-ole-12-ene	Generator
3Β,28-dihydroxy-ole-12-ene	Generator
3b-Erythrodiol	Generator
3Β-erythrodiol	Generator
Olean-12-ene-3beta,28-diol	HMDB

Chemical Formula

C₃₀H₅₀O₂

Average Molecular Weight

442.728

Monoisotopic Molecular Weight

442.38108085

IUPAC Name

(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

Traditional Name

erythrodiol

CAS Registry Number

545-48-2

SMILES

[H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1

InChI Key

PSZDOEIIIJFCFE-OSQDELBUSA-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
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:67939 )
primary alcohol (CHEBI:67939 )
diol (CHEBI:67939 )
pentacyclic triterpenoid (CHEBI:67939 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0002360)
Membrane (HMDB: HMDB0002360)

Source

Exogenous

Exogenous (HMDB: HMDB0002360)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)
Olive oil (FooDB: FOOD00909)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Endogenous (HMDB: HMDB0002360)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	520.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00019 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.180 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00038 g/L	ALOGPS
logP	6.75	ALOGPS
logP	6.12	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.92	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.68 m³·mol⁻¹	ChemAxon
Polarizability	54.94 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]+	202.096	31661259
DarkChem	[M-H]-	195.231	31661259
DeepCCS	[M-2H]-	238.996	30932474
DeepCCS	[M+Na]+	213.144	30932474
AllCCS	[M+H]+	215.6	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.6	32859911
AllCCS	[M-H]-	209.5	32859911
AllCCS	[M+Na-2H]-	211.5	32859911
AllCCS	[M+HCOO]-	213.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.72 minutes	32390414
Predicted by Siyang on May 30, 2022	22.4031 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3273.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	516.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	272.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	686.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	951.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1041.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1765.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	625.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2002.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	751.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	241.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	583.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erythrodiol	[H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	2676.2	Standard polar	33892256
Erythrodiol	[H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	3562.3	Standard non polar	33892256
Erythrodiol	[H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	3704.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Erythrodiol,1TMS,isomer #1	CC1(C)CC[C@]2(CO[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3565.2	Semi standard non polar	33892256
Erythrodiol,1TMS,isomer #2	CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3587.6	Semi standard non polar	33892256
Erythrodiol,2TMS,isomer #1	CC1(C)CC[C@]2(CO[Si](C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3506.9	Semi standard non polar	33892256
Erythrodiol,1TBDMS,isomer #1	CC1(C)CC[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3816.7	Semi standard non polar	33892256
Erythrodiol,1TBDMS,isomer #2	CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	3821.1	Semi standard non polar	33892256
Erythrodiol,2TBDMS,isomer #1	CC1(C)CC[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	4018.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrodiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0123900000-3a7f6f3413b211be9345	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrodiol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1011190000-e7cc02cd8b4d770be9bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrodiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrodiol 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 - Erythrodiol 10V, Positive-QTOF	splash10-004l-0000900000-1b374c58d66d9020e78c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 20V, Positive-QTOF	splash10-056r-1232900000-b89492002c0fe40b2c91	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 40V, Positive-QTOF	splash10-014j-3797100000-3e2b5350d905fe776bf6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 10V, Negative-QTOF	splash10-0006-0000900000-678861a933ce5d5e671c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 20V, Negative-QTOF	splash10-006x-0001900000-648a4f20a134ca0d34e6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 40V, Negative-QTOF	splash10-0005-1009500000-7e531b41f33010f6c3e6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 10V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 20V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 40V, Negative-QTOF	splash10-0006-0000900000-8b90238a700de2442714	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 10V, Positive-QTOF	splash10-0006-0000900000-b8b3f463a9d1494802a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 20V, Positive-QTOF	splash10-0ug3-1695800000-41d4eba792ca84dff055	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 40V, Positive-QTOF	splash10-00bi-1790000000-93aef3ef0956036790c7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013011

KNApSAcK ID

C00019065

Chemspider ID

91945

KEGG Compound ID

Not Available

BioCyc ID

CPD-14499

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101761

PDB ID

Not Available

ChEBI ID

67939

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1683921

References

Synthesis Reference

Corey, E. J.; Lee, Jaemoon. Enantioselective total synthesis of oleanolic acid, erythrodiol, b-amyrin, and other pentacyclic triterpenes from a common intermediate. Journal of the American Chemical Society (1993), 115(19), 8873-4.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Marquez-Martin A, De La Puerta R, Fernandez-Arche A, Ruiz-Gutierrez V, Yaqoob P: Modulation of cytokine secretion by pentacyclic triterpenes from olive pomace oil in human mononuclear cells. Cytokine. 2006 Dec;36(5-6):211-7. Epub 2007 Feb 9. [PubMed:17292619 ]
Rodriguez-Rodriguez R, Herrera MD, Perona JS, Ruiz-Gutierrez V: Potential vasorelaxant effects of oleanolic acid and erythrodiol, two triterpenoids contained in 'orujo' olive oil, on rat aorta. Br J Nutr. 2004 Oct;92(4):635-42. [PubMed:15522132 ]

Showing metabocard for Erythrodiol (HMDB0002360)

MOL for HMDB0002360 (Erythrodiol)

3D MOL for HMDB0002360 (Erythrodiol)

3D SDF for HMDB0002360 (Erythrodiol)

3D-SDF for HMDB0002360 (Erythrodiol)

PDB for HMDB0002360 (Erythrodiol)

3D PDB for HMDB0002360 (Erythrodiol)

SMILES for HMDB0002360 (Erythrodiol)

INCHI for HMDB0002360 (Erythrodiol)

Structure for HMDB0002360 (Erythrodiol)

3D Structure for HMDB0002360 (Erythrodiol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra