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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:50:01 UTC

Update Date

2021-09-26 23:04:32 UTC

HMDB ID

HMDB0252131

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pasakbumin-A

Description

Pasakbumin-A belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. Based on a literature review a significant number of articles have been published on Pasakbumin-A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pasakbumin-a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pasakbumin-A 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

  Mrv1533004161520392D          

 29 33  0  0  0  0            999 V2000
    4.2776   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    0.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    1.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.1200    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0252131
     RDKit          3D
Pasakbumin-A
 53 57  0  0  0  0  0  0  0  0999 V2000
    3.8518   -0.2025    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.3984    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.5417    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -1.3359    2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -2.0367    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.1848    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -2.3853   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -1.3392   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.1628   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.7740   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    1.2992   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.2024   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.6418   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    0.5763   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    1.1003    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.1209    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.9937    2.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.1324    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -0.7725    2.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.5742    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -1.8047    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.0354   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    1.9404   -2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    2.6556   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    3.8960   -0.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.8807    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    2.3673    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.4404   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    0.5466   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.8211    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    0.6066    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -2.3815    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.5667    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -3.9266    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.6058   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.0480   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.3032   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    2.0462   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    1.8298   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -0.5665   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    0.9104   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -0.4343   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    1.3094   -2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    1.4439    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.6333    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.9683    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.4165    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -2.4222    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.3511   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.6576   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.0263    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.8440    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    1.4195   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 22  5  1  0
 22  9  1  0
 28  9  1  0
 20 12  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END

  Mrv1533004161520392D          

 29 33  0  0  0  0            999 V2000
    4.2776   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    0.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    1.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.1200    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252131

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C(O)C2(C)C3C4(O)OCC33C(CC12)OC(=O)C(O)C3(O)C(=C)C4O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3

> <INCHI_KEY>
UCUWZJWAQQRCOR-UHFFFAOYSA-N

> <FORMULA>
C20H24O9

> <MOLECULAR_WEIGHT>
408.403

> <EXACT_MASS>
408.142032353

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.952865128903746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-ene-9,16-dione

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.815913223999999

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.525579497317183

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.721135351475489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.701573163769692

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
95.21490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-ene-9,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252131
     RDKit          3D
Pasakbumin-A
 53 57  0  0  0  0  0  0  0  0999 V2000
    3.8518   -0.2025    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.3984    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.5417    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -1.3359    2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -2.0367    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.1848    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -2.3853   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -1.3392   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.1628   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.7740   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    1.2992   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.2024   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.6418   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    0.5763   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    1.1003    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.1209    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.9937    2.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.1324    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -0.7725    2.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.5742    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -1.8047    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.0354   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    1.9404   -2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    2.6556   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    3.8960   -0.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.8807    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    2.3673    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.4404   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    0.5466   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.8211    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    0.6066    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -2.3815    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.5667    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -3.9266    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.6058   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.0480   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.3032   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    2.0462   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    1.8298   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -0.5665   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    0.9104   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -0.4343   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    1.3094   -2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    1.4439    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.6333    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.9683    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.4165    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -2.4222    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.3511   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.6576   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.0263    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.8440    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    1.4195   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 22  5  1  0
 22  9  1  0
 28  9  1  0
 20 12  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  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       7.985  -4.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -2.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.344  -2.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.362  -0.545   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.704   0.210   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.037   0.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.054   1.780   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.695  -0.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.642   1.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.677  -2.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.309  -2.744   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.010  -1.911   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.753  -2.841   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.352  -2.213   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.087  -3.091   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.253  -0.685   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.121   0.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.560   0.152   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.136   0.738   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.225   1.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.756   2.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.348   2.670   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.119   4.193   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.764   2.002   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.098   3.505   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.230   2.007   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.067   0.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.149  -0.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.141   0.224   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   29                                             
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   12   18   29                                             
CONECT   29   28    8   24                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0252131
HETATM    1  C1  UNL     1       3.852  -0.203   1.548  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.677  -0.398   0.987  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.848  -1.542   1.473  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.268  -1.336   2.703  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.939  -2.037   0.396  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.301  -3.185   0.820  1.00  0.00           O  
HETATM    7  O3  UNL     1       1.789  -2.385  -0.687  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.819  -1.339  -1.590  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.074  -0.163  -0.898  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.424   0.774  -1.828  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.926   1.299  -1.316  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.829   0.202  -0.888  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.181   0.642  -0.644  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.189   0.576  -1.736  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.512   1.100   0.553  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.460   1.121   1.541  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.474   1.994   2.435  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.339   0.132   1.548  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.757  -0.773   2.569  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.179  -0.574   0.275  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.124  -1.805   0.372  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.070  -1.035  -0.256  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.193   1.940  -2.053  1.00  0.00           O  
HETATM   24  C18 UNL     1       1.620   2.656  -0.951  1.00  0.00           C  
HETATM   25  O7  UNL     1       1.776   3.896  -0.908  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.920   1.881   0.293  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.097   2.367   0.869  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.173   0.440  -0.085  1.00  0.00           C  
HETATM   29  O9  UNL     1       3.280   0.547  -0.983  1.00  0.00           O  
HETATM   30  H1  UNL     1       4.256  -0.821   2.344  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.471   0.607   1.207  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.594  -2.382   1.637  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.688  -0.567   3.191  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.950  -3.927   0.809  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.144  -1.606  -2.444  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.805  -1.048  -1.939  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.180   0.303  -2.822  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.775   2.046  -0.515  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.389   1.830  -2.175  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.817  -0.566  -1.724  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.200   0.910  -1.387  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.258  -0.434  -2.187  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.869   1.309  -2.522  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.525   1.444   0.780  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.485   0.633   1.985  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.696  -0.968   2.404  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.167  -1.417   0.443  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.870  -2.422   1.235  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.999  -2.351  -0.578  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.316  -1.658  -1.163  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.146   2.026   1.058  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.618   2.844   0.186  1.00  0.00           H  
HETATM   53  H24 UNL     1       3.363   1.420  -1.385  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   28
CONECT    3    4    5   32
CONECT    4   33
CONECT    5    6    7   22
CONECT    6   34
CONECT    7    8
CONECT    8    9   35   36
CONECT    9   10   22   28
CONECT   10   11   23   37
CONECT   11   12   38   39
CONECT   12   13   20   40
CONECT   13   14   15   15
CONECT   14   41   42   43
CONECT   15   16   44
CONECT   16   17   17   18
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   22
CONECT   21   47   48   49
CONECT   22   50
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28   51
CONECT   27   52
CONECT   28   29
CONECT   29   53
END

HMDB0252131
     RDKit          3D
Pasakbumin-A
 53 57  0  0  0  0  0  0  0  0999 V2000
    3.8518   -0.2025    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.3984    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.5417    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -1.3359    2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -2.0367    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.1848    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -2.3853   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -1.3392   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.1628   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.7740   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    1.2992   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.2024   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.6418   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    0.5763   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    1.1003    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.1209    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.9937    2.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.1324    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -0.7725    2.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.5742    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -1.8047    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.0354   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    1.9404   -2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    2.6556   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    3.8960   -0.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.8807    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    2.3673    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.4404   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    0.5466   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.8211    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    0.6066    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -2.3815    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.5667    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -3.9266    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.6058   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.0480   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.3032   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    2.0462   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    1.8298   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -0.5665   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    0.9104   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -0.4343   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    1.3094   -2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    1.4439    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.6333    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.9683    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.4165    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -2.4222    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.3511   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.6576   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    2.0263    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.8440    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    1.4195   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
 22  5  1  0
 22  9  1  0
 28  9  1  0
 20 12  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
13alpha,21-Dihydroeurycomanone	HMDB

Chemical Formula

C₂₀H₂₄O₉

Average Molecular Weight

408.403

Monoisotopic Molecular Weight

408.142032353

IUPAC Name

4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-ene-9,16-dione

Traditional Name

4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-ene-9,16-dione

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C(O)C2(C)C3C4(O)OCC33C(CC12)OC(=O)C(O)C3(O)C(=C)C4O

InChI Identifier

InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3

InChI Key

UCUWZJWAQQRCOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

C-20 quassinoid skeleton
Quassinoid
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Cyclohexenone
Oxepane
Oxane
Pyran
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	-0.81	ALOGPS
logP	-1.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	95.21 m³·mol⁻¹	ChemAxon
Polarizability	38.95 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
DeepCCS	[M-2H]-	220.952	30932474
DeepCCS	[M+Na]+	196.118	30932474
AllCCS	[M+H]+	192.6	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	194.9	32859911
AllCCS	[M+Na]+	195.5	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pasakbumin-A	CC1=CC(=O)C(O)C2(C)C3C4(O)OCC33C(CC12)OC(=O)C(O)C3(O)C(=C)C4O	4323.1	Standard polar	33892256
Pasakbumin-A	CC1=CC(=O)C(O)C2(C)C3C4(O)OCC33C(CC12)OC(=O)C(O)C3(O)C(=C)C4O	2946.0	Standard non polar	33892256
Pasakbumin-A	CC1=CC(=O)C(O)C2(C)C3C4(O)OCC33C(CC12)OC(=O)C(O)C3(O)C(=C)C4O	3413.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pasakbumin-A,6TMS,isomer #1	C=C1C(O[Si](C)(C)C)C2(O[Si](C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C)C14O[Si](C)(C)C	3133.6	Semi standard non polar	33892256
Pasakbumin-A,6TMS,isomer #1	C=C1C(O[Si](C)(C)C)C2(O[Si](C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C)C14O[Si](C)(C)C	3292.7	Standard non polar	33892256
Pasakbumin-A,6TMS,isomer #1	C=C1C(O[Si](C)(C)C)C2(O[Si](C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C)C14O[Si](C)(C)C	3437.8	Standard polar	33892256
Pasakbumin-A,2TBDMS,isomer #5	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	3741.6	Semi standard non polar	33892256
Pasakbumin-A,2TBDMS,isomer #5	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	3599.3	Standard non polar	33892256
Pasakbumin-A,2TBDMS,isomer #5	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	4239.2	Standard polar	33892256
Pasakbumin-A,3TBDMS,isomer #10	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	3857.1	Semi standard non polar	33892256
Pasakbumin-A,3TBDMS,isomer #10	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	3855.1	Standard non polar	33892256
Pasakbumin-A,3TBDMS,isomer #10	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	4126.8	Standard polar	33892256
Pasakbumin-A,3TBDMS,isomer #4	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	3897.2	Semi standard non polar	33892256
Pasakbumin-A,3TBDMS,isomer #4	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	3855.6	Standard non polar	33892256
Pasakbumin-A,3TBDMS,isomer #4	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	4155.1	Standard polar	33892256
Pasakbumin-A,3TBDMS,isomer #7	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	3917.4	Semi standard non polar	33892256
Pasakbumin-A,3TBDMS,isomer #7	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	3825.4	Standard non polar	33892256
Pasakbumin-A,3TBDMS,isomer #7	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	4186.3	Standard polar	33892256
Pasakbumin-A,3TBDMS,isomer #9	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	3879.3	Semi standard non polar	33892256
Pasakbumin-A,3TBDMS,isomer #9	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	3852.1	Standard non polar	33892256
Pasakbumin-A,3TBDMS,isomer #9	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	4194.9	Standard polar	33892256
Pasakbumin-A,4TBDMS,isomer #10	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O[Si](C)(C)C(C)(C)C	3981.7	Semi standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #10	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O[Si](C)(C)C(C)(C)C	4068.5	Standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #10	C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O[Si](C)(C)C(C)(C)C	4040.2	Standard polar	33892256
Pasakbumin-A,4TBDMS,isomer #3	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	4035.3	Semi standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #3	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	4037.7	Standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #3	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O	4071.3	Standard polar	33892256
Pasakbumin-A,4TBDMS,isomer #5	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	4010.6	Semi standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #5	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	4066.2	Standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #5	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	4075.2	Standard polar	33892256
Pasakbumin-A,4TBDMS,isomer #6	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	4009.3	Semi standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #6	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	4074.4	Standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #6	C=C1C(O[Si](C)(C)C(C)(C)C)C2(O)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	3993.0	Standard polar	33892256
Pasakbumin-A,4TBDMS,isomer #8	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	4037.9	Semi standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #8	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	4043.0	Standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #8	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O[Si](C)(C)C(C)(C)C)C14O	4098.5	Standard polar	33892256
Pasakbumin-A,4TBDMS,isomer #9	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	4040.7	Semi standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #9	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	4046.3	Standard non polar	33892256
Pasakbumin-A,4TBDMS,isomer #9	C=C1C(O)C2(O[Si](C)(C)C(C)(C)C)OCC34C(CC5C(C)=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C5(C)C23)OC(=O)C(O)C14O[Si](C)(C)C(C)(C)C	4026.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7o-4009000000-675d52ae2b6f2c09b9ce	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasakbumin-A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	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 - Pasakbumin-A 10V, Positive-QTOF	splash10-0a4i-0000900000-20ba1b9049975223471c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasakbumin-A 20V, Positive-QTOF	splash10-0a4i-0019600000-2b1b2c06431db1aa3e8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasakbumin-A 40V, Positive-QTOF	splash10-0kij-2139200000-ad8ce4fd551537e729ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasakbumin-A 10V, Negative-QTOF	splash10-0a4i-0001900000-0150e7d8d76ca21c4473	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasakbumin-A 20V, Negative-QTOF	splash10-0a4i-0008900000-b1194a808bac9fd37d75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasakbumin-A 40V, Negative-QTOF	splash10-0a4j-4983400000-3f7b43c79f7435f8b012	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

383700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eurycomanone

METLIN ID

Not Available

PubChem Compound

433873

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 Pasakbumin-A (HMDB0252131)

MOL for HMDB0252131 (Pasakbumin-A)

3D MOL for HMDB0252131 (Pasakbumin-A)

3D SDF for HMDB0252131 (Pasakbumin-A)

3D-SDF for HMDB0252131 (Pasakbumin-A)

PDB for HMDB0252131 (Pasakbumin-A)

3D PDB for HMDB0252131 (Pasakbumin-A)

SMILES for HMDB0252131 (Pasakbumin-A)

INCHI for HMDB0252131 (Pasakbumin-A)

Structure for HMDB0252131 (Pasakbumin-A)

3D Structure for HMDB0252131 (Pasakbumin-A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra