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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:47:15 UTC

Update Date

2021-09-26 22:54:21 UTC

HMDB ID

HMDB0245732

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene

Description

Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. Based on a literature review very few articles have been published on Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene 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


  Mrv1652309112100472D          

 28 32  0  0  0  0            999 V2000
    2.6388   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -3.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -4.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -5.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -1.9595    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0245732
     RDKit          3D
Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,1...
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.6098    0.7007    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    1.5609    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085    1.1844   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.0985   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.9959    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -0.5586    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.3963    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -2.8386    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -4.1572    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -4.8130    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -4.1066    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.7996    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -2.1552    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.2505    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -1.1364    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.5922   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -0.8022   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    0.4941   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.0134   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.1976    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    2.4451   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    2.8837   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    4.0860    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    4.7035    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    4.0451   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    2.8633   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.2727   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    2.3519   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    1.0201    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    2.5951    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -0.4301   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.2722    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.7258    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -3.0993   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -4.7136   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -5.8214   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -4.6201    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.1058    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -3.0719    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -2.1775    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -2.6578   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -1.1848   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    1.1758   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.5705    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.7770   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    3.0989    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    4.5755    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    5.6183    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    4.5355   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.3124   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    3.2354   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    2.2642   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  6  1  1  0
 13  8  1  0
 20 15  1  0
 27 22  1  0
 28  3  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv1652309112100472D          

 28 32  0  0  0  0            999 V2000
    2.6388   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -3.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -4.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -5.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -1.9595    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245732

> <DATABASE_NAME>
hmdb

> <SMILES>
C1C2=CC(CC3=CC(CC4=CC=CC(CC5=CC=CC1=C5)=C4)=CC=C3)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H24/c1-5-21-13-22(6-1)18-24-8-3-10-26(15-24)20-28-12-4-11-27(16-28)19-25-9-2-7-23(14-25)17-21/h1-16H,17-20H2

> <INCHI_KEY>
GQPLZGRPYWLBPW-UHFFFAOYSA-N

> <FORMULA>
C28H24

> <MOLECULAR_WEIGHT>
360.5

> <EXACT_MASS>
360.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56341437913044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
8.367176108

> <ALOGPS_LOGS>
-8.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
118.9488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245732
     RDKit          3D
Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,1...
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.6098    0.7007    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    1.5609    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085    1.1844   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.0985   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.9959    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -0.5586    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.3963    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -2.8386    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -4.1572    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -4.8130    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -4.1066    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.7996    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -2.1552    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.2505    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -1.1364    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.5922   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -0.8022   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    0.4941   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.0134   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.1976    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    2.4451   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    2.8837   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    4.0860    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    4.7035    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    4.0451   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    2.8633   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.2727   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    2.3519   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    1.0201    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    2.5951    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -0.4301   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.2722    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.7258    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -3.0993   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -4.7136   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -5.8214   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -4.6201    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.1058    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -3.0719    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -2.1775    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -2.6578   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -1.1848   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    1.1758   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.5705    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.7770   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    3.0989    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    4.5755    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    5.6183    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    4.5355   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.3124   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    3.2354   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    2.2642   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  6  1  1  0
 13  8  1  0
 20 15  1  0
 27 22  1  0
 28  3  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.926  -0.696   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.239   0.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.541  -0.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.905   0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.966   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.664   2.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.301   1.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.503  -0.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.307  -2.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.484  -3.534   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.200  -4.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.739  -4.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.562  -3.658   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.845  -2.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.280  -6.496   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.966  -7.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.905  -8.839   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.541  -9.555   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.239  -8.732   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.301  -7.193   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.664  -6.477   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.703  -6.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.899  -4.959   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.360  -4.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.644  -3.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.467  -2.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.005  -2.294   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.722  -3.658   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    1   28                                                  
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0245732
HETATM    1  C1  UNL     1       4.610   0.701   0.951  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.992   1.561   0.073  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.908   1.184  -0.733  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.402  -0.099  -0.682  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.991  -0.996   0.190  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.081  -0.559   0.978  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.633  -2.396   0.505  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.213  -2.839   0.681  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.039  -4.157   0.180  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.153  -4.813   0.152  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.220  -4.107   0.650  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.095  -2.800   1.156  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.126  -2.155   1.178  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.450  -2.250   1.569  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.923  -1.136   0.679  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.828  -1.592  -0.274  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.372  -0.802  -1.268  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.940   0.494  -1.242  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.022   1.013  -0.299  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.507   0.198   0.674  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.709   2.445  -0.588  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.271   2.884  -0.645  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.093   4.086   0.082  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.112   4.704   0.253  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.163   4.045  -0.352  1.00  0.00           C  
HETATM   26  C26 UNL     1       1.046   2.863  -1.078  1.00  0.00           C  
HETATM   27  C27 UNL     1      -0.194   2.273  -1.230  1.00  0.00           C  
HETATM   28  C28 UNL     1       2.383   2.352  -1.551  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.440   1.020   1.555  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.380   2.595   0.012  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.541  -0.430  -1.366  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.567  -1.272   1.675  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.163  -2.726   1.457  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.204  -3.099  -0.210  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.908  -4.714  -0.213  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.256  -5.821  -0.236  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.191  -4.620   0.636  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.234  -1.106   1.628  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.240  -3.072   1.425  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.528  -2.177   2.648  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.164  -2.658  -0.282  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.072  -1.185  -1.990  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.351   1.176  -2.020  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.784   0.570   1.481  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.220   2.777  -1.558  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.322   3.099   0.112  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.976   4.576   0.546  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.240   5.618   0.806  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.158   4.536  -0.218  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.303   1.312  -1.855  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.117   3.235  -1.401  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.532   2.264  -2.644  1.00  0.00           H  
CONECT    1    2    2    6   29
CONECT    2    3   30
CONECT    3    4    4   28
CONECT    4    5   31
CONECT    5    6    6    7
CONECT    6   32
CONECT    7    8   33   34
CONECT    8    9    9   13
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   13   14
CONECT   13   38
CONECT   14   15   39   40
CONECT   15   16   16   20
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   21
CONECT   20   44
CONECT   21   22   45   46
CONECT   22   23   23   27
CONECT   23   24   47
CONECT   24   25   25   48
CONECT   25   26   49
CONECT   26   27   27   28
CONECT   27   50
CONECT   28   51   52
END

HMDB0245732
     RDKit          3D
Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,1...
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.6098    0.7007    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    1.5609    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085    1.1844   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.0985   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.9959    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -0.5586    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.3963    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -2.8386    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -4.1572    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -4.8130    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -4.1066    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.7996    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -2.1552    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.2505    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -1.1364    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.5922   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -0.8022   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    0.4941   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.0134   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.1976    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    2.4451   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    2.8837   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    4.0860    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    4.7035    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    4.0451   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    2.8633   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.2727   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    2.3519   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    1.0201    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    2.5951    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -0.4301   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.2722    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.7258    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -3.0993   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -4.7136   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -5.8214   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -4.6201    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.1058    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -3.0719    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -2.1775    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -2.6578   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -1.1848   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    1.1758   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.5705    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.7770   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    3.0989    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    4.5755    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    5.6183    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    4.5355   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.3124   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    3.2354   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    2.2642   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  6  1  1  0
 13  8  1  0
 20 15  1  0
 27 22  1  0
 28  3  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄

Average Molecular Weight

360.5

Monoisotopic Molecular Weight

360.187800773

IUPAC Name

pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

Traditional Name

pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

CAS Registry Number

Not Available

SMILES

C1C2=CC(CC3=CC(CC4=CC=CC(CC5=CC=CC1=C5)=C4)=CC=C3)=CC=C2

InChI Identifier

InChI=1S/C28H24/c1-5-21-13-22(6-1)18-24-8-3-10-26(15-24)20-28-12-4-11-27(16-28)19-25-9-2-7-23(14-25)17-21/h1-16H,17-20H2

InChI Key

GQPLZGRPYWLBPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Not Available

Sub Class

Not Available

Direct Parent

Benzenoids

Alternative Parents

Substituents

Benzenoid
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

calixarene (CHEBI:51202 )

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	7.55	ALOGPS
logP	8.37	ChemAxon
logS	-8.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	118.95 m³·mol⁻¹	ChemAxon
Polarizability	41.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.246	30932474
DeepCCS	[M-H]-	196.766	30932474
DeepCCS	[M-2H]-	231.303	30932474
DeepCCS	[M+Na]+	207.114	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.9	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	174.6	32859911
AllCCS	[M+HCOO]-	172.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene	C1C2=CC(CC3=CC(CC4=CC=CC(CC5=CC=CC1=C5)=C4)=CC=C3)=CC=C2	4460.6	Standard polar	33892256
Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene	C1C2=CC(CC3=CC(CC4=CC=CC(CC5=CC=CC1=C5)=C4)=CC=C3)=CC=C2	3212.1	Standard non polar	33892256
Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene	C1C2=CC(CC3=CC(CC4=CC=CC(CC5=CC=CC1=C5)=C4)=CC=C3)=CC=C2	3259.5	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 - Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0009000000-c9dc9abc7dfb178cb0a1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene 10V, Positive-QTOF	splash10-03di-0009000000-8cd99a2c087d375ef9bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene 20V, Positive-QTOF	splash10-03di-0009000000-8cd99a2c087d375ef9bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene 40V, Positive-QTOF	splash10-052r-0009000000-dc323950cebe05faf79b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene 10V, Negative-QTOF	splash10-0a4i-0009000000-41f0ac919af3e02336a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene 20V, Negative-QTOF	splash10-0a4i-0009000000-41f0ac919af3e02336a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene 40V, Negative-QTOF	splash10-0a4i-0009000000-41f0ac919af3e02336a8	2021-10-12	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

9915417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11740710

PDB ID

Not Available

ChEBI ID

51202

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 Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene (HMDB0245732)

MOL for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

3D MOL for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

3D SDF for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

3D-SDF for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

PDB for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

3D PDB for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

SMILES for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

INCHI for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

Structure for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

3D Structure for HMDB0245732 (Pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra