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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:47:39 UTC

Update Date

2021-09-26 23:02:18 UTC

HMDB ID

HMDB0250692

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Isopropylphenserine

Description

4-Isopropylphenserine belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on 4-Isopropylphenserine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-isopropylphenserine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Isopropylphenserine 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


  Mrv1652309112109472D          

 28 31  0  0  0  0            999 V2000
    7.2845    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    0.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    1.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    0.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    3.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628    2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    2.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END

HMDB0250692
     RDKit          3D
4-Isopropylphenserine
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.3331   -0.4246    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227    0.5561   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -0.1041   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.8541   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    2.1364   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    2.4963    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.5626    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    1.9883    0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    1.1843    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.0208    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    1.7350    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    0.9863    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.2216    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -0.5437    2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.5277    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    0.2369    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.9944    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    0.0740   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    1.4199   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -0.9303   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -2.0764   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -1.5617   -0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -1.0741   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -0.5203    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -1.1978    1.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -2.3363    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.2866    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -0.0576   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   -1.0511    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522    0.1336    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -1.1216   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    1.4634   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716   -0.8648   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -0.5521   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.6879   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    2.9384   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    3.5080    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    2.9929    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    0.2150    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -1.1480    3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    1.5821   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    2.1839   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184    1.3977   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    1.6300   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -1.2505   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -0.4937   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -2.8462   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -2.5631   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -1.8485   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415   -0.9698   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4816   -0.1346   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030    0.2252    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -2.2131    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -3.2742    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470   -2.4465    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.4755    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -1.0623   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 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
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 17 12  1  0
 24 18  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END


  Mrv1652309112109472D          

 28 31  0  0  0  0            999 V2000
    7.2845    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    0.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    1.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    0.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    3.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628    2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    2.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250692

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=C(NC(=O)OC2=CC3=C(C=C2)N(C)C2N(C)CCC32C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)

> <INCHI_KEY>
NKJRRVBTMYRXRB-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O2

> <MOLECULAR_WEIGHT>
379.504

> <EXACT_MASS>
379.225977186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.26198630273868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-[4-(propan-2-yl)phenyl]carbamate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
5.495110669666668

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.980997214966187

> <JCHEM_PKA_STRONGEST_BASIC>
6.5825116051016135

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
114.14599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cymserine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250692
     RDKit          3D
4-Isopropylphenserine
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.3331   -0.4246    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227    0.5561   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -0.1041   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.8541   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    2.1364   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    2.4963    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.5626    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    1.9883    0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    1.1843    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.0208    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    1.7350    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    0.9863    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.2216    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -0.5437    2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.5277    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    0.2369    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.9944    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    0.0740   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    1.4199   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -0.9303   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -2.0764   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -1.5617   -0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -1.0741   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -0.5203    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -1.1978    1.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -2.3363    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.2866    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -0.0576   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   -1.0511    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522    0.1336    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -1.1216   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    1.4634   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716   -0.8648   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -0.5521   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.6879   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    2.9384   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    3.5080    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    2.9929    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    0.2150    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -1.1480    3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    1.5821   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    2.1839   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184    1.3977   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    1.6300   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -1.2505   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -0.4937   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -2.8462   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -2.5631   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -1.8485   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415   -0.9698   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4816   -0.1346   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030    0.2252    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -2.2131    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -3.2742    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470   -2.4465    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.4755    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -1.0623   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 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
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 17 12  1  0
 24 18  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  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      13.598   3.556   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.151   2.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.204   0.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.651   1.732   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.204   0.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.704  -0.091   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.652   1.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.098   2.507   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.598   2.856   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.152   0.683   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.099   1.807   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.546   3.281   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.599   1.457   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.546   2.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.047   2.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.994   3.355   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.441   4.829   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.941   5.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.993   4.055   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.177   5.709   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.050   4.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.546   3.325   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.774   2.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.037   3.276   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.590   4.749   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.520   5.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.041   1.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.147   7.249   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   28                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   16   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0250692
HETATM    1  C1  UNL     1       8.333  -0.425   0.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.723   0.556  -0.848  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.820  -0.104  -2.192  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.354   0.854  -0.423  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.039   2.136  -0.024  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.779   2.496   0.388  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.727   1.563   0.426  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.444   1.988   0.864  1.00  0.00           N  
HETATM    9  C8  UNL     1       1.291   1.184   0.917  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.200  -0.021   0.594  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.066   1.735   1.378  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.086   0.986   1.446  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.366   0.222   2.551  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.526  -0.544   2.640  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.428  -0.528   1.568  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.150   0.237   0.460  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.979   0.994   0.398  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.256   0.074  -0.511  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.609   1.420  -1.103  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.923  -0.930  -1.589  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.845  -2.076  -1.274  1.00  0.00           C  
HETATM   22  N2  UNL     1      -5.963  -1.562  -0.543  1.00  0.00           N  
HETATM   23  C19 UNL     1      -7.040  -1.074  -1.380  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.391  -0.520   0.275  1.00  0.00           C  
HETATM   25  N3  UNL     1      -4.682  -1.198   1.370  1.00  0.00           N  
HETATM   26  C21 UNL     1      -5.158  -2.336   2.116  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.040   0.287   0.029  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.334  -0.058  -0.388  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.566  -1.051   0.646  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.952   0.134   0.920  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.044  -1.122  -0.334  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.348   1.463  -0.804  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.072  -0.865  -2.382  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.823  -0.552  -2.338  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.710   0.688  -2.965  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.789   2.938  -0.017  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.542   3.508   0.701  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.312   2.993   1.184  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.674   0.215   3.363  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.755  -1.148   3.503  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.807   1.582  -0.500  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.460   2.184  -0.328  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.618   1.398  -1.541  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.853   1.630  -1.899  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.874  -1.251  -1.522  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.176  -0.494  -2.582  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.359  -2.846  -0.639  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.117  -2.563  -2.237  1.00  0.00           H  
HETATM   49  H21 UNL     1      -7.846  -1.848  -1.335  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.741  -0.970  -2.445  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.482  -0.135  -0.993  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.103   0.225   0.632  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.934  -2.213   3.205  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.659  -3.274   1.807  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.247  -2.447   1.916  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.289  -0.475   0.033  1.00  0.00           H  
HETATM   57  H29 UNL     1       5.510  -1.062  -0.682  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5    5   28
CONECT    5    6   36
CONECT    6    7    7   37
CONECT    7    8   27
CONECT    8    9   38
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   25
CONECT   16   17   17   18
CONECT   17   41
CONECT   18   19   20   24
CONECT   19   42   43   44
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23   24
CONECT   23   49   50   51
CONECT   24   25   52
CONECT   25   26
CONECT   26   53   54   55
CONECT   27   28   28   56
CONECT   28   57
END

HMDB0250692
     RDKit          3D
4-Isopropylphenserine
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.3331   -0.4246    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227    0.5561   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -0.1041   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    0.8541   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    2.1364   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    2.4963    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.5626    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    1.9883    0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    1.1843    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.0208    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    1.7350    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    0.9863    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.2216    2.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -0.5437    2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.5277    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    0.2369    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.9944    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    0.0740   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    1.4199   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -0.9303   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -2.0764   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -1.5617   -0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -1.0741   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -0.5203    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -1.1978    1.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -2.3363    2.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.2866    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -0.0576   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   -1.0511    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522    0.1336    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -1.1216   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    1.4634   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716   -0.8648   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -0.5521   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.6879   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    2.9384   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    3.5080    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    2.9929    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    0.2150    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -1.1480    3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    1.5821   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    2.1839   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184    1.3977   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    1.6300   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743   -1.2505   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -0.4937   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -2.8462   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -2.5631   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -1.8485   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415   -0.9698   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4816   -0.1346   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030    0.2252    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -2.2131    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -3.2742    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470   -2.4465    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.4755    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -1.0623   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 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
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
 17 12  1  0
 24 18  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉N₃O₂

Average Molecular Weight

379.504

Monoisotopic Molecular Weight

379.225977186

IUPAC Name

1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-[4-(propan-2-yl)phenyl]carbamate

Traditional Name

cymserine

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=C(NC(=O)OC2=CC3=C(C=C2)N(C)C2N(C)CCC32C)C=C1

InChI Identifier

InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)

InChI Key

NKJRRVBTMYRXRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Phenylcarbamic acid ester
Cumene
Indole
Phenylpropane
Dialkylarylamine
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Pyrrole
Pyrrolidine
Carbamic acid ester
Carbonic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.55	ALOGPS
logP	5.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	6.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.81 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.15 m³·mol⁻¹	ChemAxon
Polarizability	43.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]-	226.924	30932474
DeepCCS	[M+Na]+	202.152	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.3	32859911
AllCCS	[M+NH4]+	198.5	32859911
AllCCS	[M+Na]+	199.2	32859911
AllCCS	[M-H]-	199.5	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	199.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Isopropylphenserine	CC(C)C1=CC=C(NC(=O)OC2=CC3=C(C=C2)N(C)C2N(C)CCC32C)C=C1	4083.8	Standard polar	33892256
4-Isopropylphenserine	CC(C)C1=CC=C(NC(=O)OC2=CC3=C(C=C2)N(C)C2N(C)CCC32C)C=C1	3021.2	Standard non polar	33892256
4-Isopropylphenserine	CC(C)C1=CC=C(NC(=O)OC2=CC3=C(C=C2)N(C)C2N(C)CCC32C)C=C1	3070.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Isopropylphenserine,1TMS,isomer #1	CC(C)C1=CC=C(N(C(=O)OC2=CC=C3C(=C2)C2(C)CCN(C)C2N3C)[Si](C)(C)C)C=C1	3034.6	Semi standard non polar	33892256
4-Isopropylphenserine,1TMS,isomer #1	CC(C)C1=CC=C(N(C(=O)OC2=CC=C3C(=C2)C2(C)CCN(C)C2N3C)[Si](C)(C)C)C=C1	2960.9	Standard non polar	33892256
4-Isopropylphenserine,1TMS,isomer #1	CC(C)C1=CC=C(N(C(=O)OC2=CC=C3C(=C2)C2(C)CCN(C)C2N3C)[Si](C)(C)C)C=C1	3538.6	Standard polar	33892256
4-Isopropylphenserine,1TBDMS,isomer #1	CC(C)C1=CC=C(N(C(=O)OC2=CC=C3C(=C2)C2(C)CCN(C)C2N3C)[Si](C)(C)C(C)(C)C)C=C1	3235.8	Semi standard non polar	33892256
4-Isopropylphenserine,1TBDMS,isomer #1	CC(C)C1=CC=C(N(C(=O)OC2=CC=C3C(=C2)C2(C)CCN(C)C2N3C)[Si](C)(C)C(C)(C)C)C=C1	3179.2	Standard non polar	33892256
4-Isopropylphenserine,1TBDMS,isomer #1	CC(C)C1=CC=C(N(C(=O)OC2=CC=C3C(=C2)C2(C)CCN(C)C2N3C)[Si](C)(C)C(C)(C)C)C=C1	3644.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Isopropylphenserine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0948000000-35394f8ab7a2b5562531	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Isopropylphenserine 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 - 4-Isopropylphenserine 10V, Positive-QTOF	splash10-001i-0009000000-d210ab81e0dfeba293ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Isopropylphenserine 20V, Positive-QTOF	splash10-001i-1129000000-1bb81423b6f183d62b5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Isopropylphenserine 40V, Positive-QTOF	splash10-0295-1922000000-205c95c01b0ebd3f58f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Isopropylphenserine 10V, Negative-QTOF	splash10-004i-0109000000-950adba33d933e0759ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Isopropylphenserine 20V, Negative-QTOF	splash10-00fr-0119000000-ad313b884dd074d6af93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Isopropylphenserine 40V, Negative-QTOF	splash10-02u0-1595000000-6b7efb37fde991882557	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

532647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

612743

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 4-Isopropylphenserine (HMDB0250692)

MOL for HMDB0250692 (4-Isopropylphenserine)

3D MOL for HMDB0250692 (4-Isopropylphenserine)

3D SDF for HMDB0250692 (4-Isopropylphenserine)

3D-SDF for HMDB0250692 (4-Isopropylphenserine)

PDB for HMDB0250692 (4-Isopropylphenserine)

3D PDB for HMDB0250692 (4-Isopropylphenserine)

SMILES for HMDB0250692 (4-Isopropylphenserine)

INCHI for HMDB0250692 (4-Isopropylphenserine)

Structure for HMDB0250692 (4-Isopropylphenserine)

3D Structure for HMDB0250692 (4-Isopropylphenserine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra