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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:40:38 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041039

Secondary Accession Numbers

HMDB41039

Metabolite Identification

Common Name

21beta-Hydroxyhederagenin

Description

21beta-Hydroxyhederagenin 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 21beta-Hydroxyhederagenin.

Structure

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

  Mrv0541 02241210582D          

 35 39  0  0  0  0            999 V2000
   -2.8558   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5643    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8559   -0.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    0.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5726   -1.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  2 35  1  0  0  0  0
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  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
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  5 10  1  0  0  0  0
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  9 33  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0041039
     RDKit          3D
21beta-Hydroxyhederagenin
 83 87  0  0  0  0  0  0  0  0999 V2000
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 32 79  1  0
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 34 82  1  0
 35 83  1  0
M  END

  Mrv0541 02241210582D          

 35 39  0  0  0  0            999 V2000
   -2.8558   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4266    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041039

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)

> <INCHI_KEY>
SQDDCZCCYJZMCV-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.98245216323162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.083251209666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.28197332586332

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6435779385659455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.91469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041039
     RDKit          3D
21beta-Hydroxyhederagenin
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.7328    2.8361   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    1.3074   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500    1.0063   -1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    0.7221   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    0.4177    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -0.1153   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -0.1621   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.6987   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.2912   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -0.3227   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -1.6020   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.7847   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.9312   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.5605   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.6045   -1.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.5261    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -0.4121    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    1.9064    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    2.8877    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.1114    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.9011    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -0.7212    1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -1.0166    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -2.5154    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -0.5694    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.5439    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.6922    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.2622    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -0.5996    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -1.6375   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -1.7825   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -2.4478   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    0.1957    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    0.9471    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0481    2.0828    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    3.1102   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    3.1898    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032    3.3230   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809    0.1253   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    0.9085   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665    1.8709   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -0.2320   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    1.4132   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    1.3946    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.1600   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.7880   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.3363   -2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.8035   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -2.2403   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -2.1468   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -1.4594   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.6043   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.7030   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.3263   -3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    1.9965   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    1.3531   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -1.3390   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.0557    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -1.4390    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -0.2840    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996    2.1082    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.8987    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    3.1698    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    1.0351    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -1.9274    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670   -0.5487    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    0.3797    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.3681    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -2.9379    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.9102    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.9400   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    1.4430    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    0.1257    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    0.8180    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -2.5919    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -1.8749    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -2.2067    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.6723    2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -3.4547   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226   -0.5337    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    0.8687    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479    0.3201    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    2.4245    1.8384 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 29  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.331  -0.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.331  -2.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.996  -3.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.663  -2.398   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.663  -0.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.996  -0.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.328  -3.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.005  -2.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.005  -0.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.328  -0.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.335  -0.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.335   1.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.005   2.218   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.328   1.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.665  -0.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.993  -0.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.993   1.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.665   2.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.318   2.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.318   3.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.993   4.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.665   3.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.767  -4.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.224  -4.508   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.996  -5.846   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.221   5.846   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.765   5.846   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.653   4.518   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.331   0.679   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.331  -0.864   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.669   1.451   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.335  -1.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.005   0.690   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.663   0.690   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.669  -3.170   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   34                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   33                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26   27                                             
CONECT   22   18   21                                                       
CONECT   23    3                                                            
CONECT   24    3   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   20                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   11                                                            
CONECT   33    9                                                            
CONECT   34    5                                                            
CONECT   35    2                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0041039
HETATM    1  C1  UNL     1      -4.733   2.836  -0.798  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.905   1.307  -0.762  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.850   1.006  -1.936  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.580   0.722  -1.117  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.764   0.418   0.103  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.412  -0.115  -0.188  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.001  -0.162  -1.428  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.360  -0.699  -1.715  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.220  -0.291  -0.566  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.702  -0.323  -0.843  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.157  -1.602  -1.426  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.010   0.785  -1.859  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.464   0.931  -2.144  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.397   0.560  -1.042  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.144  -0.604  -1.355  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.801   0.526   0.315  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.676  -0.412   1.163  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.029   1.906   0.960  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.416   2.888   0.186  1.00  0.00           O  
HETATM   20  C18 UNL     1       3.383   0.111   0.417  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.117  -0.901   1.509  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.634  -0.721   1.879  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.763  -1.017   0.648  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.771  -2.515   0.525  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.621  -0.569   0.992  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.609   0.544   2.050  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.437  -1.692   1.638  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.818  -1.262   1.980  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.593  -0.600   0.882  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.150  -1.637  -0.007  1.00  0.00           C  
HETATM   31  O3  UNL     1      -5.389  -1.783  -0.078  1.00  0.00           O  
HETATM   32  O4  UNL     1      -3.333  -2.448  -0.758  1.00  0.00           O  
HETATM   33  C29 UNL     1      -4.712   0.196   1.500  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.534   0.947   0.504  1.00  0.00           C  
HETATM   35  O5  UNL     1      -6.048   2.083   1.173  1.00  0.00           O  
HETATM   36  H1  UNL     1      -3.945   3.110  -1.524  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.381   3.190   0.195  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.703   3.323  -0.986  1.00  0.00           H  
HETATM   39  H4  UNL     1      -6.481   0.125  -1.730  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.247   0.908  -2.866  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.567   1.871  -2.045  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.727  -0.232  -1.673  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.065   1.413  -1.820  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.724   1.395   0.672  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.577   0.160  -2.283  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.237  -1.788  -1.853  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.729  -0.336  -2.713  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.991   0.804  -0.379  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.769  -2.240  -0.780  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.239  -2.147  -1.802  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.747  -1.459  -2.381  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.514   0.604  -2.833  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.555   1.703  -1.449  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.780   0.326  -3.046  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.614   1.996  -2.495  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.209   1.353  -1.045  1.00  0.00           H  
HETATM   57  H22 UNL     1       5.990  -1.339  -0.745  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.636  -0.056   2.227  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.326  -1.439   1.172  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.732  -0.284   0.854  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.100   2.108   1.094  1.00  0.00           H  
HETATM   62  H27 UNL     1       4.494   1.899   1.946  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.537   3.170   0.566  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.802   1.035   0.733  1.00  0.00           H  
HETATM   65  H30 UNL     1       3.359  -1.927   1.250  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.667  -0.549   2.431  1.00  0.00           H  
HETATM   67  H32 UNL     1       1.583   0.380   2.132  1.00  0.00           H  
HETATM   68  H33 UNL     1       1.329  -1.368   2.699  1.00  0.00           H  
HETATM   69  H34 UNL     1       1.812  -2.938   0.418  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.453  -2.910   1.535  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.077  -2.940  -0.195  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.100   1.443   1.714  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.220   0.126   3.023  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.652   0.818   2.288  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.498  -2.592   1.030  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.915  -1.875   2.625  1.00  0.00           H  
HETATM   77  H42 UNL     1      -3.389  -2.207   2.232  1.00  0.00           H  
HETATM   78  H43 UNL     1      -2.875  -0.672   2.942  1.00  0.00           H  
HETATM   79  H44 UNL     1      -3.371  -3.455  -0.769  1.00  0.00           H  
HETATM   80  H45 UNL     1      -5.323  -0.534   2.102  1.00  0.00           H  
HETATM   81  H46 UNL     1      -4.245   0.869   2.251  1.00  0.00           H  
HETATM   82  H47 UNL     1      -6.448   0.320   0.304  1.00  0.00           H  
HETATM   83  H48 UNL     1      -5.382   2.424   1.838  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   34
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   29   44
CONECT    6    7    7   25
CONECT    7    8   45
CONECT    8    9   46   47
CONECT    9   10   23   48
CONECT   10   11   12   20
CONECT   11   49   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   56
CONECT   15   57
CONECT   16   17   18   20
CONECT   17   58   59   60
CONECT   18   19   61   62
CONECT   19   63
CONECT   20   21   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   25
CONECT   24   69   70   71
CONECT   25   26   27
CONECT   26   72   73   74
CONECT   27   28   75   76
CONECT   28   29   77   78
CONECT   29   30   33
CONECT   30   31   31   32
CONECT   32   79
CONECT   33   34   80   81
CONECT   34   35   82
CONECT   35   83
END

HMDB0041039
     RDKit          3D
21beta-Hydroxyhederagenin
 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.7328    2.8361   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    1.3074   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500    1.0063   -1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    0.7221   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    0.4177    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -0.1153   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -0.1621   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.6987   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.2912   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -0.3227   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -1.6020   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.7847   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.9312   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.5605   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.6045   -1.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.5261    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -0.4121    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    1.9064    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    2.8877    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.1114    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.9011    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -0.7212    1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -1.0166    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -2.5154    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -0.5694    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.5439    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.6922    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.2622    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -0.5996    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -1.6375   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -1.7825   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -2.4478   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    0.1957    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    0.9471    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0481    2.0828    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    3.1102   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    3.1898    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032    3.3230   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809    0.1253   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    0.9085   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665    1.8709   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -0.2320   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    1.4132   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    1.3946    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.1600   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.7880   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.3363   -2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.8035   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -2.2403   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -2.1468   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -1.4594   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.6043   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.7030   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.3263   -3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    1.9965   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    1.3531   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -1.3390   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.0557    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -1.4390    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -0.2840    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996    2.1082    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.8987    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    3.1698    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    1.0351    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -1.9274    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670   -0.5487    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    0.3797    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.3681    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -2.9379    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -2.9102    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.9400   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    1.4430    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    0.1257    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    0.8180    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -2.5919    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -1.8749    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -2.2067    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.6723    2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -3.4547   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226   -0.5337    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    0.8687    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479    0.3201    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    2.4245    1.8384 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 29  5  1  0
 25  6  1  0
 23  9  1  0
 20 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21b-Hydroxyhederagenin	Generator
21Β-hydroxyhederagenin	Generator
3,10-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

3,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

3,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

96304-77-7

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)

InChI Key

SQDDCZCCYJZMCV-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
Steroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041039)

Source

Endogenous

Endogenous (HMDB: HMDB0041039)

Plant

Plant (HMDB: HMDB0041039)

Animal

Animal (HMDB: HMDB0041039)

Exogenous

Food

Food (HMDB: HMDB0041039)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0041039)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041039)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041039)

Lipid metabolism pathway (HMDB: HMDB0041039)

Cellular process

Cell signaling (HMDB: HMDB0041039)

Biochemical process

Lipid transport (HMDB: HMDB0041039)

Role

Biological role

Energy source (HMDB: HMDB0041039)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041039)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	258 - 261 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0091 g/L	ALOGPS
logP	5	ALOGPS
logP	4.08	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.91 m³·mol⁻¹	ChemAxon
Polarizability	56.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	212.063	31661259
DarkChem	[M-H]-	204.806	31661259
DeepCCS	[M+H]+	219.36	30932474
DeepCCS	[M-H]-	217.002	30932474
DeepCCS	[M-2H]-	249.957	30932474
DeepCCS	[M+Na]+	225.453	30932474
AllCCS	[M+H]+	218.9	32859911
AllCCS	[M+H-H2O]+	217.4	32859911
AllCCS	[M+NH4]+	220.3	32859911
AllCCS	[M+Na]+	220.6	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	214.9	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
21beta-Hydroxyhederagenin	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O	3099.9	Standard polar	33892256
21beta-Hydroxyhederagenin	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O	3653.7	Standard non polar	33892256
21beta-Hydroxyhederagenin	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O	4261.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
21beta-Hydroxyhederagenin,1TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O	4182.8	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,1TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O	4167.3	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,1TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C	4191.0	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,1TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O	4079.5	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O	4191.8	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O	4060.1	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C	4166.1	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O	4038.6	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C	4145.1	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C	4053.1	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,3TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O	3991.6	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,3TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C	4099.0	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,3TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C	3979.4	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,3TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C	3960.5	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,4TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C	3924.2	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,1TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O	4403.9	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,1TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O	4406.6	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,1TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C	4409.0	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,1TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O	4327.1	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O	4633.7	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O	4507.6	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C	4586.6	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O	4497.7	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C	4578.1	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,2TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4499.7	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,3TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O	4651.9	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,3TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C	4737.4	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,3TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4614.6	Semi standard non polar	33892256
21beta-Hydroxyhederagenin,3TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4593.1	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 - 21beta-Hydroxyhederagenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1001900000-0e018de2b3bf0d6347e2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21beta-Hydroxyhederagenin GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2001039000-b3cc166800ea0166ebd3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21beta-Hydroxyhederagenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21beta-Hydroxyhederagenin 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 - 21beta-Hydroxyhederagenin 10V, Positive-QTOF	splash10-0fk9-0000900000-5896df01c15fb123bd30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 20V, Positive-QTOF	splash10-0uk9-0000900000-95e65dccdd5a6f70140b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 40V, Positive-QTOF	splash10-004j-0126900000-23cea1a9e621a38ae35c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 10V, Negative-QTOF	splash10-00kr-0000900000-93c699ca445cf7b36a7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 20V, Negative-QTOF	splash10-00n3-0000900000-cdba3e961eba58fd4d58	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 40V, Negative-QTOF	splash10-03dl-0000900000-70a764a537cec9ec8cea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 10V, Negative-QTOF	splash10-000i-0000900000-1341db9b6725761823dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 20V, Negative-QTOF	splash10-000i-0000900000-6095262ddf28309f2f42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 40V, Negative-QTOF	splash10-000i-1000900000-6603633d947288273504	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 10V, Positive-QTOF	splash10-0f79-0000900000-7bf6c60e4238374679e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 20V, Positive-QTOF	splash10-00fr-0509700000-73dcecc6be54700e7e42	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21beta-Hydroxyhederagenin 40V, Positive-QTOF	splash10-0a4i-4539200000-d616297b77f754beba14	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020911

KNApSAcK ID

Not Available

Chemspider ID

35015084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14158843

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 21beta-Hydroxyhederagenin (HMDB0041039)

MOL for HMDB0041039 (21beta-Hydroxyhederagenin)

3D MOL for HMDB0041039 (21beta-Hydroxyhederagenin)

3D SDF for HMDB0041039 (21beta-Hydroxyhederagenin)

3D-SDF for HMDB0041039 (21beta-Hydroxyhederagenin)

PDB for HMDB0041039 (21beta-Hydroxyhederagenin)

3D PDB for HMDB0041039 (21beta-Hydroxyhederagenin)

SMILES for HMDB0041039 (21beta-Hydroxyhederagenin)

INCHI for HMDB0041039 (21beta-Hydroxyhederagenin)

Structure for HMDB0041039 (21beta-Hydroxyhederagenin)

3D Structure for HMDB0041039 (21beta-Hydroxyhederagenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra