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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:28:35 UTC

Update Date

2021-09-26 23:17:22 UTC

HMDB ID

HMDB0259679

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Panamine, 21-ormosanin-20-yl-

Description

Panamine, 21-ormosanin-20-yl- belongs to the class of organic compounds known as ormosia-type alkaloids. These are aloperine alkaloids with a structure based on the ormosanine skeleton. Based on a literature review very few articles have been published on Panamine, 21-ormosanin-20-yl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Panamine, 21-ormosanin-20-yl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Panamine, 21-ormosanin-20-yl- 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

  Mrv1652309122100282D          

 46 56  0  0  0  0            999 V2000
   -1.7369    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    4.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    5.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    4.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    4.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    3.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    3.2773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    3.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    2.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413    0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    1.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.5547    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 28 46  1  0  0  0  0
M  END

HMDB0259679
     RDKit          3D
Panamine, 21-ormosanin-20-yl-
112122  0  0  0  0  0  0  0  0999 V2000
   -4.5140    3.7929    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    3.3173   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    2.0995   -0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    1.0489    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    1.3999    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    2.7381    2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    1.4136    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.4778   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    0.2999   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -0.1289   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -0.3569   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -1.4947   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -1.6088   -2.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -0.4492   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.2167   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -0.9138   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.5985    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -0.4710    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.2200    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.7848   -0.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.7318   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.5426   -1.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    1.3830   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    2.8314   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    2.8618   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    1.8205   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728    2.1556   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    1.1253    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    0.3677    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.3919    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -1.4599   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -1.1424    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4966   -1.9881    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9495   -2.1208    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991   -0.7489    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    0.3508    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059    0.2167    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.4477   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.5988   -0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.3278    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -1.8568    0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5224   -3.3462    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3687   -2.2839    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656   -0.9212    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510   -0.9251    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    4.6329    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4876   -0.1840    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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M  END

  Mrv1652309122100282D          

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M  END
> <DATABASE_ID>
HMDB0259679

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCN2CC3(CC(CC4CCCNC34)C2C1)C1CCCC(N1)C1CCC2NC1N1CCCC3CC4CC2(CN2CCCCC42)C13

> <INCHI_IDENTIFIER>
InChI=1S/C40H66N6/c1-3-17-44-24-39(22-28(32(44)11-1)20-26-8-6-16-41-36(26)39)34-13-5-10-31(42-34)30-14-15-35-40-23-29(33-12-2-4-18-45(33)25-40)21-27-9-7-19-46(37(27)40)38(30)43-35/h26-38,41-43H,1-25H2

> <INCHI_KEY>
AALLVKSRUNOPFP-UHFFFAOYSA-N

> <FORMULA>
C40H66N6

> <MOLECULAR_WEIGHT>
631.01

> <EXACT_MASS>
630.534896149

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.3277705407386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-{3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-1-yl}piperidin-2-yl)-7,19,23-triazahexacyclo[9.9.1.1^{1,13}.1^{2,6}.0^{7,21}.0^{14,19}]tricosane

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
5.041597519333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.505875842541528

> <JCHEM_POLAR_SURFACE_AREA>
45.81

> <JCHEM_REFRACTIVITY>
186.34689999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-{3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-1-yl}piperidin-2-yl)-7,19,23-triazahexacyclo[9.9.1.1^{1,13}.1^{2,6}.0^{7,21}.0^{14,19}]tricosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259679
     RDKit          3D
Panamine, 21-ormosanin-20-yl-
112122  0  0  0  0  0  0  0  0999 V2000
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   -4.0684   -0.1289   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -0.3569   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0003    3.8619   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    2.5614    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186    2.0474   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    2.4266   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    3.1020    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    1.6023    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -0.3645    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    1.1025    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005   -1.5568   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -2.4495    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -2.9631    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   -1.5752    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -2.6514   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392   -2.7083    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192   -0.5467   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266   -0.6277    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    0.4382    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998    1.3068    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.5349   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -0.1302   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -1.6053   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -2.1526    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -1.1588    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -2.6955    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484   -3.8450    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7218   -3.3728   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6961   -4.3436    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6480   -2.5496    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3275   -2.2474    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834   -0.7845    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876   -0.1840    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5632   -1.2785   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.242   0.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.703   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.981   2.401   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.797   3.706   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.748   4.833   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.802   6.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.424   5.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.463   4.702   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.336   3.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.059   2.292   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.518   6.241   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.468   7.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.929   7.422   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.207   8.782   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.023  10.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.562  10.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.285   8.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.599   7.011   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.746   8.544   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.147   9.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.401   8.290   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.254   6.757   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.853   6.118   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.508   5.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.953   6.583   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.215   5.618   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.021   4.029   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.064   2.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.607   1.137   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.190  -0.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.738  -0.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.394   0.039   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.547   1.647   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       4.209   2.558   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.295   4.226   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.615   4.135   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.826   1.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.703   0.254   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.980  -0.613   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.693   0.416   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.876  -0.570   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.322  -0.039   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.584   1.479   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.401   2.465   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       9.955   1.933   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       8.654   2.902   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13   18                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    6   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29   33   46                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   24   36                                                  
CONECT   36   35   27                                                       
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   32                                                       
CONECT   40   30   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40   46                                                  
CONECT   46   45   28                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  112    0
END

COMPND    HMDB0259679
HETATM    1  C1  UNL     1      -4.514   3.793   1.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.922   3.317  -0.218  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.209   2.099  -0.152  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.788   1.049   0.603  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.951   1.400   1.443  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.659   2.738   2.112  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.268   1.414   0.768  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.438   0.478  -0.365  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.202   0.300  -1.222  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.068  -0.129  -0.341  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.846  -0.357  -1.186  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.978  -1.495  -2.162  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.666  -1.609  -2.903  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.736  -0.449  -2.642  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.487  -0.217  -1.186  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.673  -0.914  -0.597  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.780  -0.598   0.868  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.166  -0.471   1.397  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.224  -1.220   0.696  1.00  0.00           C  
HETATM   20  N2  UNL     1       2.827  -1.785  -0.597  1.00  0.00           N  
HETATM   21  C19 UNL     1       2.003  -0.732  -1.226  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.632   0.543  -1.047  1.00  0.00           N  
HETATM   23  C20 UNL     1       2.518   1.383  -2.245  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.611   2.831  -1.813  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.527   2.862  -0.608  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.621   1.820  -0.874  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.773   2.156  -0.015  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.224   1.125   0.958  1.00  0.00           C  
HETATM   29  C26 UNL     1       5.020   0.368   1.485  1.00  0.00           C  
HETATM   30  C27 UNL     1       4.463  -0.392   0.336  1.00  0.00           C  
HETATM   31  C28 UNL     1       5.494  -1.460  -0.056  1.00  0.00           C  
HETATM   32  N4  UNL     1       6.828  -1.142   0.247  1.00  0.00           N  
HETATM   33  C29 UNL     1       7.497  -1.988   1.177  1.00  0.00           C  
HETATM   34  C30 UNL     1       8.949  -2.121   0.734  1.00  0.00           C  
HETATM   35  C31 UNL     1       9.499  -0.749   0.501  1.00  0.00           C  
HETATM   36  C32 UNL     1       8.548   0.351   0.942  1.00  0.00           C  
HETATM   37  C33 UNL     1       7.206   0.217   0.255  1.00  0.00           C  
HETATM   38  C34 UNL     1       4.091   0.448  -0.840  1.00  0.00           C  
HETATM   39  N5  UNL     1      -1.664  -0.599  -0.381  1.00  0.00           N  
HETATM   40  C35 UNL     1      -4.501  -1.328   0.439  1.00  0.00           C  
HETATM   41  N6  UNL     1      -5.770  -1.857   0.063  1.00  0.00           N  
HETATM   42  C36 UNL     1      -6.065  -2.988   0.911  1.00  0.00           C  
HETATM   43  C37 UNL     1      -7.522  -3.346   0.715  1.00  0.00           C  
HETATM   44  C38 UNL     1      -8.369  -2.284   1.394  1.00  0.00           C  
HETATM   45  C39 UNL     1      -7.666  -0.921   1.325  1.00  0.00           C  
HETATM   46  C40 UNL     1      -6.851  -0.925   0.053  1.00  0.00           C  
HETATM   47  H1  UNL     1      -3.912   4.633   1.527  1.00  0.00           H  
HETATM   48  H2  UNL     1      -5.533   4.254   0.917  1.00  0.00           H  
HETATM   49  H3  UNL     1      -4.730   3.351  -0.986  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.196   4.119  -0.549  1.00  0.00           H  
HETATM   51  H5  UNL     1      -2.185   2.222  -0.051  1.00  0.00           H  
HETATM   52  H6  UNL     1      -2.983   0.653   1.294  1.00  0.00           H  
HETATM   53  H7  UNL     1      -5.012   0.665   2.299  1.00  0.00           H  
HETATM   54  H8  UNL     1      -5.517   2.964   2.768  1.00  0.00           H  
HETATM   55  H9  UNL     1      -3.743   2.677   2.703  1.00  0.00           H  
HETATM   56  H10 UNL     1      -6.465   2.469   0.416  1.00  0.00           H  
HETATM   57  H11 UNL     1      -7.055   1.225   1.530  1.00  0.00           H  
HETATM   58  H12 UNL     1      -7.215   0.925  -1.054  1.00  0.00           H  
HETATM   59  H13 UNL     1      -5.448  -0.580  -1.888  1.00  0.00           H  
HETATM   60  H14 UNL     1      -4.991   1.139  -1.878  1.00  0.00           H  
HETATM   61  H15 UNL     1      -2.654   0.565  -1.771  1.00  0.00           H  
HETATM   62  H16 UNL     1      -3.825  -1.302  -2.853  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.118  -2.479  -1.626  1.00  0.00           H  
HETATM   64  H18 UNL     1      -1.140  -2.568  -2.691  1.00  0.00           H  
HETATM   65  H19 UNL     1      -1.914  -1.558  -4.001  1.00  0.00           H  
HETATM   66  H20 UNL     1      -1.085   0.486  -3.138  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.228  -0.700  -3.127  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.370   0.880  -1.019  1.00  0.00           H  
HETATM   69  H23 UNL     1       0.451  -2.023  -0.654  1.00  0.00           H  
HETATM   70  H24 UNL     1       0.229   0.372   1.047  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.193  -1.344   1.475  1.00  0.00           H  
HETATM   72  H26 UNL     1       2.410   0.624   1.545  1.00  0.00           H  
HETATM   73  H27 UNL     1       2.139  -0.843   2.468  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.614  -2.077   1.317  1.00  0.00           H  
HETATM   75  H29 UNL     1       2.268  -2.644  -0.425  1.00  0.00           H  
HETATM   76  H30 UNL     1       2.058  -0.973  -2.308  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.343   1.111  -2.941  1.00  0.00           H  
HETATM   78  H32 UNL     1       1.588   1.260  -2.783  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.023   3.477  -2.640  1.00  0.00           H  
HETATM   80  H34 UNL     1       1.625   3.208  -1.494  1.00  0.00           H  
HETATM   81  H35 UNL     1       4.000   3.862  -0.503  1.00  0.00           H  
HETATM   82  H36 UNL     1       2.951   2.561   0.269  1.00  0.00           H  
HETATM   83  H37 UNL     1       4.919   2.047  -1.945  1.00  0.00           H  
HETATM   84  H38 UNL     1       6.690   2.427  -0.624  1.00  0.00           H  
HETATM   85  H39 UNL     1       5.604   3.102   0.584  1.00  0.00           H  
HETATM   86  H40 UNL     1       6.694   1.602   1.862  1.00  0.00           H  
HETATM   87  H41 UNL     1       5.415  -0.365   2.221  1.00  0.00           H  
HETATM   88  H42 UNL     1       4.346   1.102   1.931  1.00  0.00           H  
HETATM   89  H43 UNL     1       5.401  -1.557  -1.177  1.00  0.00           H  
HETATM   90  H44 UNL     1       5.260  -2.449   0.393  1.00  0.00           H  
HETATM   91  H45 UNL     1       7.000  -2.963   1.248  1.00  0.00           H  
HETATM   92  H46 UNL     1       7.514  -1.575   2.225  1.00  0.00           H  
HETATM   93  H47 UNL     1       8.933  -2.651  -0.247  1.00  0.00           H  
HETATM   94  H48 UNL     1       9.539  -2.708   1.466  1.00  0.00           H  
HETATM   95  H49 UNL     1       9.719  -0.547  -0.573  1.00  0.00           H  
HETATM   96  H50 UNL     1      10.427  -0.628   1.065  1.00  0.00           H  
HETATM   97  H51 UNL     1       8.472   0.438   2.026  1.00  0.00           H  
HETATM   98  H52 UNL     1       9.000   1.307   0.560  1.00  0.00           H  
HETATM   99  H53 UNL     1       7.382   0.535  -0.812  1.00  0.00           H  
HETATM  100  H54 UNL     1       4.425  -0.130  -1.756  1.00  0.00           H  
HETATM  101  H55 UNL     1      -1.651  -1.605  -0.155  1.00  0.00           H  
HETATM  102  H56 UNL     1      -3.749  -2.153   0.286  1.00  0.00           H  
HETATM  103  H57 UNL     1      -4.511  -1.159   1.537  1.00  0.00           H  
HETATM  104  H58 UNL     1      -5.915  -2.695   1.975  1.00  0.00           H  
HETATM  105  H59 UNL     1      -5.448  -3.845   0.604  1.00  0.00           H  
HETATM  106  H60 UNL     1      -7.722  -3.373  -0.388  1.00  0.00           H  
HETATM  107  H61 UNL     1      -7.696  -4.344   1.142  1.00  0.00           H  
HETATM  108  H62 UNL     1      -8.648  -2.550   2.422  1.00  0.00           H  
HETATM  109  H63 UNL     1      -9.327  -2.247   0.802  1.00  0.00           H  
HETATM  110  H64 UNL     1      -7.083  -0.784   2.232  1.00  0.00           H  
HETATM  111  H65 UNL     1      -8.488  -0.184   1.183  1.00  0.00           H  
HETATM  112  H66 UNL     1      -7.563  -1.279  -0.753  1.00  0.00           H  
CONECT    1    2    6   47   48
CONECT    2    3   49   50
CONECT    3    4   51
CONECT    4    5   10   52
CONECT    5    6    7   53
CONECT    6   54   55
CONECT    7    8   56   57
CONECT    8    9   46   58
CONECT    9   10   59   60
CONECT   10   11   40
CONECT   11   12   39   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   39   68
CONECT   16   17   21   69
CONECT   17   18   70   71
CONECT   18   19   72   73
CONECT   19   20   30   74
CONECT   20   21   75
CONECT   21   22   76
CONECT   22   23   38
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   38   83
CONECT   27   28   84   85
CONECT   28   29   37   86
CONECT   29   30   87   88
CONECT   30   31   38
CONECT   31   32   89   90
CONECT   32   33   37
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   99
CONECT   38  100
CONECT   39  101
CONECT   40   41  102  103
CONECT   41   42   46
CONECT   42   43  104  105
CONECT   43   44  106  107
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46  112
END

HMDB0259679
     RDKit          3D
Panamine, 21-ormosanin-20-yl-
112122  0  0  0  0  0  0  0  0999 V2000
   -4.5140    3.7929    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    3.3173   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    2.0995   -0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    1.0489    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    1.3999    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    2.7381    2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    1.4136    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.4778   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    0.2999   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -0.1289   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -0.3569   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -1.4947   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -1.6088   -2.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -0.4492   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.2167   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -0.9138   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2242   -1.2200    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0032   -0.7318   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2239    1.1253    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4942   -1.4599   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -1.1424    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4966   -1.9881    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9495   -2.1208    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991   -0.7489    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    0.3508    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059    0.2167    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.4477   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.5988   -0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.3278    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701   -1.8568    0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -2.9879    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224   -3.3462    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3687   -2.2839    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656   -0.9212    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510   -0.9251    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5168    2.9640    2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3275   -2.2474    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834   -0.7845    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876   -0.1840    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5632   -1.2785   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆N₆

Average Molecular Weight

631.01

Monoisotopic Molecular Weight

630.534896149

IUPAC Name

5-(6-{3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-1-yl}piperidin-2-yl)-7,19,23-triazahexacyclo[9.9.1.1^{1,13}.1^{2,6}.0^{7,21}.0^{14,19}]tricosane

Traditional Name

5-(6-{3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-1-yl}piperidin-2-yl)-7,19,23-triazahexacyclo[9.9.1.1^{1,13}.1^{2,6}.0^{7,21}.0^{14,19}]tricosane

CAS Registry Number

Not Available

SMILES

C1CCN2CC3(CC(CC4CCCNC34)C2C1)C1CCCC(N1)C1CCC2NC1N1CCCC3CC4CC2(CN2CCCCC42)C13

InChI Identifier

InChI=1S/C40H66N6/c1-3-17-44-24-39(22-28(32(44)11-1)20-26-8-6-16-41-36(26)39)34-13-5-10-31(42-34)30-14-15-35-40-23-29(33-12-2-4-18-45(33)25-40)21-27-9-7-19-46(37(27)40)38(30)43-35/h26-38,41-43H,1-25H2

InChI Key

AALLVKSRUNOPFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ormosia-type alkaloids. These are aloperine alkaloids with a structure based on the ormosanine skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Lupin alkaloids

Sub Class

Aloperine and related alkaloids

Direct Parent

Ormosia-type alkaloids

Alternative Parents

Substituents

Ormosia-type alkaloid
Azaspirodecane
Pyridopyrimidine
Quinolizidine
Quinolidine
1,3-diazinane
Piperidine
Pyridine
Pyrimidine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Aminal
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
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	2.87	ALOGPS
logP	5.04	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	10.51	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	45.81 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	186.35 m³·mol⁻¹	ChemAxon
Polarizability	77.33 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]-	283.415	30932474
DeepCCS	[M+Na]+	258.838	30932474
AllCCS	[M+H]+	264.6	32859911
AllCCS	[M+H-H2O]+	264.0	32859911
AllCCS	[M+NH4]+	265.2	32859911
AllCCS	[M+Na]+	265.3	32859911
AllCCS	[M-H]-	227.5	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	236.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panamine, 21-ormosanin-20-yl-	C1CCN2CC3(CC(CC4CCCNC34)C2C1)C1CCCC(N1)C1CCC2NC1N1CCCC3CC4CC2(CN2CCCCC42)C13	3071.4	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-	C1CCN2CC3(CC(CC4CCCNC34)C2C1)C1CCCC(N1)C1CCC2NC1N1CCCC3CC4CC2(CN2CCCCC42)C13	4754.9	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-	C1CCN2CC3(CC(CC4CCCNC34)C2C1)C1CCCC(N1)C1CCC2NC1N1CCCC3CC4CC2(CN2CCCCC42)C13	5137.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	5539.4	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	5657.7	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	7059.7	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #2	C[Si](C)(C)N1C(C2CCC3NC2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	5461.3	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #2	C[Si](C)(C)N1C(C2CCC3NC2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	5538.4	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #2	C[Si](C)(C)N1C(C2CCC3NC2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	7118.3	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #3	C[Si](C)(C)N1C2C(C3CCCC(C45CC(CC6CCCNC64)C4CCCCN4C5)N3)CCC1C13CC(CC4CCCN2C41)C1CCCCN1C3	5519.6	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #3	C[Si](C)(C)N1C2C(C3CCCC(C45CC(CC6CCCNC64)C4CCCCN4C5)N3)CCC1C13CC(CC4CCCN2C41)C1CCCCN1C3	5464.7	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TMS,isomer #3	C[Si](C)(C)N1C2C(C3CCCC(C45CC(CC6CCCNC64)C4CCCCN4C5)N3)CCC1C13CC(CC4CCCN2C41)C1CCCCN1C3	7031.2	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	5381.2	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	5596.5	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	6923.6	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #2	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C)(CN4CCCCC34)C21	5336.3	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #2	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C)(CN4CCCCC34)C21	5646.9	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #2	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C)(CN4CCCCC34)C21	7028.2	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #3	C[Si](C)(C)N1C(C2CCC3N([Si](C)(C)C)C2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	5341.1	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #3	C[Si](C)(C)N1C(C2CCC3N([Si](C)(C)C)C2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	5528.5	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TMS,isomer #3	C[Si](C)(C)N1C(C2CCC3N([Si](C)(C)C)C2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	6998.3	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,3TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C)(CN4CCCCC34)C21	5291.2	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,3TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C)(CN4CCCCC34)C21	5626.5	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,3TMS,isomer #1	C[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C)(CN4CCCCC34)C21	6826.5	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	5641.9	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	6155.4	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	7213.9	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2CCC3NC2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	5594.6	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2CCC3NC2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	6130.9	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2CCC3NC2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	7258.4	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2C(C3CCCC(C45CC(CC6CCCNC64)C4CCCCN4C5)N3)CCC1C13CC(CC4CCCN2C41)C1CCCCN1C3	5627.5	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2C(C3CCCC(C45CC(CC6CCCNC64)C4CCCCN4C5)N3)CCC1C13CC(CC4CCCN2C41)C1CCCCN1C3	6017.5	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2C(C3CCCC(C45CC(CC6CCCNC64)C4CCCCN4C5)N3)CCC1C13CC(CC4CCCN2C41)C1CCCCN1C3	7167.3	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C(C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	5658.0	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C(C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	6320.4	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6N([Si](C)(C)C(C)(C)C)C5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4)(CN4CCCCC34)C21	7112.3	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C(C)(C)C)(CN4CCCCC34)C21	5651.8	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C(C)(C)C)(CN4CCCCC34)C21	6393.1	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCC2CC3CC(C4CCCC(C5CCC6NC5N5CCCC7CC8CC6(CN6CCCCC86)C75)N4[Si](C)(C)C(C)(C)C)(CN4CCCCC34)C21	7224.0	Standard polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C2CCC3N([Si](C)(C)C(C)(C)C)C2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	5647.6	Semi standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C2CCC3N([Si](C)(C)C(C)(C)C)C2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	6261.9	Standard non polar	33892256
Panamine, 21-ormosanin-20-yl-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C2CCC3N([Si](C)(C)C(C)(C)C)C2N2CCCC4CC5CC3(CN3CCCCC53)C42)CCCC1C12CC(CC3CCCNC31)C1CCCCN1C2	7175.0	Standard polar	33892256

Spectra

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

95636981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73656845

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 Panamine, 21-ormosanin-20-yl- (HMDB0259679)

MOL for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

3D MOL for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

3D SDF for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

3D-SDF for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

PDB for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

3D PDB for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

SMILES for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

INCHI for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

Structure for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

3D Structure for HMDB0259679 (Panamine, 21-ormosanin-20-yl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized