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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:31:03 UTC

Update Date

2021-09-26 23:12:53 UTC

HMDB ID

HMDB0256893

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pseudojujubogenin

Description

2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Pseudojujubogenin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pseudojujubogenin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161514142D          

 34 39  0  0  0  0            999 V2000
   -0.9503   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5893   -0.5403    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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 16 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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  9 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END

HMDB0256893
     RDKit          3D
Pseudojujubogenin
 82 87  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.8304   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178    1.4989   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 30 76  1  0
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 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
M  END


  Mrv1533004161514142D          

 34 39  0  0  0  0            999 V2000
   -0.9503   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4170   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256893

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-18(2)14-19-15-33-30-16-29(17-34-30)20(24(30)28(19,7)32)8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,29)6/h14,19-24,31-32H,8-13,15-17H2,1-7H3

> <INCHI_KEY>
XXMXKZMQNIHTRQ-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.61299566404732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.750245244999999

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433390171293

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24414965686908

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8348521836271025

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
135.04000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256893
     RDKit          3D
Pseudojujubogenin
 82 87  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.8304   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178    1.4989   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    1.3836   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    0.4197   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    0.4830    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.1605    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.2573    2.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -0.7801    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.4428    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -1.2092    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -2.5390    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -2.1345    1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.7090   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.1592   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -0.8008   -1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.1426   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.2802   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.8435   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.1546   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    1.7244   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    1.7908   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    2.8954    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.5445    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3392   -0.1883   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    1.0425    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -0.3366    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.0947    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -0.1543    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -1.2397    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -2.5441    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.0582    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.1757   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -1.5444   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.6212   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535    2.9177    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    3.6415   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    3.1304   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963    0.3865   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    1.4100   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    2.2105   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -0.5470   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.5285    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    0.5017    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.1391    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.6282    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.8964    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -3.2566    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -2.9236    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.5774   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.9783   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.4595   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.4616   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -1.7388   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -2.2031   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -1.9451   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -0.7091   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.3890   -3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.3067   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.7948   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.7854   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    1.2416   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823    2.1044   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    3.5739   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    0.2576   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881   -1.2841   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104   -0.0761    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    2.0442    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5942    1.1933    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    0.2820    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.3889    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.8275    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    0.9244    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    0.8155    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.4775    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -3.4039    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.7586    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -2.3881    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.9943    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -2.0464    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -1.4531   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -2.2424   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    0.1098   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 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  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32  5  1  0
 12  8  1  0
 29 16  1  0
 31  8  1  0
 29 10  1  0
 26 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.774  -3.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.692  -2.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.798  -2.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.880  -1.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.490  -0.296   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.648   0.778   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.301   0.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.994   1.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.698   0.469   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.980   2.314   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.339   2.125   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.053  -1.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.870  -2.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.399  -2.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.067  -0.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.605  -0.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.912  -2.112   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.450  -2.024   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.987  -1.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.680  -0.560   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.217  -0.472   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.835   0.727   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.249   1.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.481   2.226   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.297   0.639   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.452   1.926   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.915   1.838   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.222   0.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.417   1.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.512  -0.997   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.382  -2.159   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.450  -3.269   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.061  -3.665   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.100  -1.008   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   30                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   12   28                                             
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    9   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18   25                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    9   15   29                                             
CONECT   29   28                                                            
CONECT   30   12    7   31                                                  
CONECT   31   30    4   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    2                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0256893
HETATM    1  C1  UNL     1       6.056   2.830  -0.059  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.618   1.499  -0.351  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.970   1.384  -0.933  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.918   0.420  -0.094  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.580   0.483   0.480  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.511  -0.160   1.831  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.260  -0.257   2.368  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.343  -0.780   1.530  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.890  -0.443   1.926  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.319  -1.209   0.716  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.988  -2.539   1.100  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.311  -2.135   1.385  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.115  -0.709  -0.439  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.274   0.159  -1.345  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.807  -0.801  -1.832  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.784  -1.143  -0.699  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.981  -0.280  -0.863  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.703  -0.844  -2.103  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.720   1.155  -1.220  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.070   1.724  -1.690  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.958   1.791  -0.517  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.538   2.895   0.265  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.095   0.545   0.287  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.339  -0.188  -0.206  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.471   1.042   1.701  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.887  -0.337   0.331  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.163  -0.095   1.608  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.680  -0.154   1.561  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.133  -1.240   0.627  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.541  -2.544   1.354  1.00  0.00           C  
HETATM   31  C28 UNL     1       2.280  -0.058   0.169  1.00  0.00           C  
HETATM   32  C29 UNL     1       3.585  -0.176  -0.491  1.00  0.00           C  
HETATM   33  C30 UNL     1       4.077  -1.544  -0.770  1.00  0.00           C  
HETATM   34  O4  UNL     1       3.589   0.621  -1.648  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.653   2.918   0.983  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.822   3.641  -0.136  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.235   3.130  -0.737  1.00  0.00           H  
HETATM   38  H4  UNL     1       8.396   0.386  -0.684  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.935   1.410  -2.059  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.650   2.211  -0.644  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.349  -0.547  -0.316  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.211   1.528   0.594  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.113   0.502   2.521  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.071  -1.139   1.856  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.799   0.628   1.829  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.625  -0.896   2.872  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.989  -3.257   0.282  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.605  -2.924   2.066  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.444  -1.577  -1.083  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.109   0.978  -0.737  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.849   0.459  -2.222  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.304  -0.462  -2.732  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.251  -1.739  -2.136  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.102  -2.203  -0.957  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.505  -1.945  -2.197  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.769  -0.709  -2.094  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.312  -0.389  -3.036  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.059   1.307  -2.079  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.398   1.795  -0.407  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.819   2.785  -1.991  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.446   1.242  -2.583  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.982   2.104  -0.881  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.096   3.574  -0.300  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.735   0.258  -1.149  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.188  -1.284  -0.261  1.00  0.00           H  
HETATM   66  H32 UNL     1      -7.210  -0.076   0.507  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.067   2.044   1.903  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.594   1.193   1.750  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.267   0.282   2.463  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.311  -1.389   0.324  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.558  -0.828   2.372  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.386   0.924   2.047  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.182   0.815   1.403  1.00  0.00           H  
HETATM   74  H40 UNL     1      -1.344  -0.477   2.593  1.00  0.00           H  
HETATM   75  H41 UNL     1      -0.997  -3.404   0.911  1.00  0.00           H  
HETATM   76  H42 UNL     1      -2.600  -2.759   1.268  1.00  0.00           H  
HETATM   77  H43 UNL     1      -1.324  -2.388   2.432  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.075   0.994   0.411  1.00  0.00           H  
HETATM   79  H45 UNL     1       4.542  -2.046   0.108  1.00  0.00           H  
HETATM   80  H46 UNL     1       4.920  -1.453  -1.517  1.00  0.00           H  
HETATM   81  H47 UNL     1       3.367  -2.242  -1.202  1.00  0.00           H  
HETATM   82  H48 UNL     1       3.450   0.110  -2.462  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    4
CONECT    3   38   39   40
CONECT    4    5   41
CONECT    5    6   32   42
CONECT    6    7   43   44
CONECT    7    8
CONECT    8    9   12   31
CONECT    9   10   45   46
CONECT   10   11   13   29
CONECT   11   12   47   48
CONECT   13   14   31   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   29   54
CONECT   17   18   19   26
CONECT   18   55   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   25   26
CONECT   24   64   65   66
CONECT   25   67   68   69
CONECT   26   27   70
CONECT   27   28   71   72
CONECT   28   29   73   74
CONECT   29   30
CONECT   30   75   76   77
CONECT   31   32   78
CONECT   32   33   34
CONECT   33   79   80   81
CONECT   34   82
END

HMDB0256893
     RDKit          3D
Pseudojujubogenin
 82 87  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.8304   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178    1.4989   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    1.3836   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    0.4197   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    0.4830    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.1605    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.2573    2.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -0.7801    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.4428    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -1.2092    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -2.5390    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -2.1345    1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.7090   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.1592   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -0.8008   -1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.1426   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.2802   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.8435   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.1546   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    1.7244   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    1.7908   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    2.8954    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.5445    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3392   -0.1883   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    1.0425    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -0.3366    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.0947    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -0.1543    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -1.2397    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -2.5441    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.0582    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.1757   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -1.5444   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.6212   -1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535    2.9177    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    3.6415   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    3.1304   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963    0.3865   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    1.4100   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    2.2105   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -0.5470   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.5285    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    0.5017    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.1391    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.6282    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.8964    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -3.2566    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -2.9236    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.5774   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.9783   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.4595   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.4616   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -1.7388   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -2.2031   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -1.9451   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -0.7091   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.3890   -3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.3067   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.7948   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.7854   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    1.2416   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823    2.1044   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    3.5739   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    0.2576   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881   -1.2841   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104   -0.0761    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    2.0442    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5942    1.1933    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    0.2820    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.3889    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.8275    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    0.9244    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    0.8155    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.4775    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -3.4039    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.7586    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -2.3881    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.9943    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -2.0464    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -1.4531   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -2.2424   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    0.1098   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 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  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32  5  1  0
 12  8  1  0
 29 16  1  0
 31  8  1  0
 29 10  1  0
 26 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.71

Monoisotopic Molecular Weight

472.355260026

IUPAC Name

2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol

Traditional Name

2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1(C)O

InChI Identifier

InChI=1S/C30H48O4/c1-18(2)14-19-15-33-30-16-29(17-34-30)20(24(30)28(19,7)32)8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,29)6/h14,19-24,31-32H,8-13,15-17H2,1-7H3

InChI Key

XXMXKZMQNIHTRQ-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
Naphthopyran
Naphthalene
Ketal
Pyran
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	3.88	ALOGPS
logP	4.75	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	135.04 m³·mol⁻¹	ChemAxon
Polarizability	56.61 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M-2H]-	247.542	30932474
DeepCCS	[M+Na]+	222.79	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pseudojujubogenin	CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1(C)O	3336.2	Standard polar	33892256
Pseudojujubogenin	CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1(C)O	3429.2	Standard non polar	33892256
Pseudojujubogenin	CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1(C)O	3763.3	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 - Pseudojujubogenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-1114900000-590f66a9ea9f52a6a4f8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudojujubogenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudojujubogenin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudojujubogenin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudojujubogenin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudojujubogenin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudojujubogenin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pseudojujubogenin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pseudojujubogenin (HMDB0256893)

MOL for HMDB0256893 (Pseudojujubogenin)

3D MOL for HMDB0256893 (Pseudojujubogenin)

3D SDF for HMDB0256893 (Pseudojujubogenin)

3D-SDF for HMDB0256893 (Pseudojujubogenin)

PDB for HMDB0256893 (Pseudojujubogenin)

3D PDB for HMDB0256893 (Pseudojujubogenin)

SMILES for HMDB0256893 (Pseudojujubogenin)

INCHI for HMDB0256893 (Pseudojujubogenin)

Structure for HMDB0256893 (Pseudojujubogenin)

3D Structure for HMDB0256893 (Pseudojujubogenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra