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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:18 UTC

Update Date

2022-03-07 02:53:13 UTC

HMDB ID

HMDB0032023

Secondary Accession Numbers

HMDB32023

Metabolite Identification

Common Name

3-Epidemissidine

Description

3-Epidemissidine belongs to the class of organic compounds known as solanidines and derivatives. These are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system. Based on a literature review a small amount of articles have been published on 3-Epidemissidine.

Structure

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


  Mrv0541 02241208582D          

 29 34  0  0  0  0            999 V2000
   -3.5172   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0032023
     RDKit          3D
3-Epidemissidine
 74 79  0  0  0  0  0  0  0  0999 V2000
   -5.2980   -1.4375    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843   -0.0147    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    0.9701    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.7925    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.3556    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.8563   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.4447   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.3717   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.7378    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1733    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -1.2966   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -1.1523   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -2.3011    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -2.2372    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.8458   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.7115   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    0.6740   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    0.8404   -0.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    1.6473    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    1.5527    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    0.1704    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.2183    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.1663    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    1.2370   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    1.1573   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.1608   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -0.3136   -2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.3857    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    0.1869    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -1.6237    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -1.5190    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -2.1896    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    0.0436    3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616    0.4092    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959    1.6207    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    2.8671    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    1.8541   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    2.2799    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    1.6292   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.3298   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.0690   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.2741   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -1.1776   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.6455    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -2.1645    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.4616    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -2.2751   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -1.1264   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -3.2429    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -2.3224    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -2.8494   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -2.7365    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -0.5741   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -1.4314   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -0.9012    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8913   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    1.8366   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    1.3139    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    2.6810    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.2140    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.8652   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.2733    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.1644    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.5599    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.3934    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.1472   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    2.2158   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    1.1814    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.9937   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    0.4204   -2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -0.1738   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -1.3162   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -0.6683    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    1.0791    2.8829 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29  2  1  0
 28  5  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
M  END


  Mrv0541 02241208582D          

 29 34  0  0  0  0            999 V2000
   -3.5172   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032023

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3

> <INCHI_KEY>
JALVTHFTYRPDMB-UHFFFAOYSA-N

> <FORMULA>
C27H45NO

> <MOLECULAR_WEIGHT>
399.6523

> <EXACT_MASS>
399.350115067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.57321023313338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-ol

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.288114703000001

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
12.437052139202105

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
120.0074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032023
     RDKit          3D
3-Epidemissidine
 74 79  0  0  0  0  0  0  0  0999 V2000
   -5.2980   -1.4375    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843   -0.0147    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    0.9701    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.7925    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.3556    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.8563   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.4447   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.3717   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.7378    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1733    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -1.2966   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -1.1523   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -2.3011    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -2.2372    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.8458   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.7115   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    0.6740   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    0.8404   -0.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    1.6473    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    1.5527    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    0.1704    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.2183    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.1663    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    1.2370   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    1.1573   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.1608   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -0.3136   -2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.3857    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    0.1869    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -1.6237    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -1.5190    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -2.1896    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    0.0436    3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616    0.4092    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959    1.6207    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    2.8671    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    1.8541   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    2.2799    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    1.6292   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.3298   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.0690   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.2741   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -1.1776   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.6455    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -2.1645    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.4616    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -2.2751   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -1.1264   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -3.2429    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -2.3224    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -2.8494   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -2.7365    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -0.5741   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -1.4314   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -0.9012    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8913   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    1.8366   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    1.3139    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    2.6810    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.2140    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.8652   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.2733    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.1644    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.5599    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.3934    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.1472   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    2.2158   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    1.1814    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.9937   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    0.4204   -2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -0.1738   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -1.3162   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -0.6683    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    1.0791    2.8829 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29  2  1  0
 28  5  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.565  -1.582   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.565  -3.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.228  -3.901   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.893  -3.128   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.893  -1.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.228  -0.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.556  -3.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.221  -3.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.221  -1.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.556  -0.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.111  -0.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.111   0.727   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.221   1.494   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.556   0.727   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.572  -1.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.471  -0.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.572   1.198   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.924   0.430   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.924   1.958   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.471   2.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.246  -0.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.565   0.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.565   1.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.246   2.718   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.905  -3.901   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.893  -0.036   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.111   2.273   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.994   3.901   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.905  -0.342   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   27                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16   20                                                  
CONECT   18   16   19   21                                                  
CONECT   19   18   20   24                                                  
CONECT   20   17   19   28                                                  
CONECT   21   18   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   19   23                                                       
CONECT   25    2                                                            
CONECT   26    5                                                            
CONECT   27   12                                                            
CONECT   28   20                                                            
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

COMPND    HMDB0032023
HETATM    1  C1  UNL     1      -5.298  -1.437   1.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.984  -0.015   2.032  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.613   0.970   1.116  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.718   1.792   0.282  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.315   1.356   0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.964   0.856  -1.265  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.205   0.445  -2.034  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.123  -0.372  -1.100  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.307  -0.738   0.339  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.930  -1.173   0.861  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.125  -1.297  -0.372  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.345  -1.152  -0.219  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.014  -2.301   0.459  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.501  -2.237   0.087  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.927  -0.846  -0.272  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.435  -0.711  -0.081  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.816   0.674  -0.559  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.184   0.840  -0.690  1.00  0.00           O  
HETATM   19  C18 UNL     1       5.268   1.647   0.491  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.757   1.553   0.394  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.237   0.170   0.598  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.522  -0.218   2.054  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.758   0.166   0.392  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.304   1.237  -0.601  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.201   1.157  -0.652  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.657  -0.161  -1.232  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.268  -0.314  -2.673  1.00  0.00           C  
HETATM   28  N1  UNL     1      -2.821   0.386   1.020  1.00  0.00           N  
HETATM   29  C27 UNL     1      -3.503   0.187   2.226  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.364  -1.624   1.902  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.332  -1.519   0.470  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.688  -2.190   2.072  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.419   0.044   3.076  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.362   0.409   0.478  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.296   1.621   1.746  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.802   2.867   0.634  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.164   1.854  -0.758  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.672   2.280   0.257  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.465   1.629  -1.885  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.895  -0.330  -2.797  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.953  -0.069  -1.402  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.627   1.274  -2.636  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.426  -1.178  -1.787  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.940  -1.645   0.376  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.980  -2.165   1.357  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.563  -0.462   1.611  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.328  -2.275  -0.850  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.766  -1.126  -1.270  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.568  -3.243   0.064  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.873  -2.322   1.554  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.587  -2.849  -0.859  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.135  -2.737   0.822  1.00  0.00           H  
HETATM   53  H24 UNL     1       3.730  -0.574  -1.326  1.00  0.00           H  
HETATM   54  H25 UNL     1       5.922  -1.431  -0.797  1.00  0.00           H  
HETATM   55  H26 UNL     1       5.735  -0.901   0.952  1.00  0.00           H  
HETATM   56  H27 UNL     1       5.252   0.891  -1.488  1.00  0.00           H  
HETATM   57  H28 UNL     1       7.345   1.837  -0.663  1.00  0.00           H  
HETATM   58  H29 UNL     1       5.654   1.314   1.460  1.00  0.00           H  
HETATM   59  H30 UNL     1       5.554   2.681   0.290  1.00  0.00           H  
HETATM   60  H31 UNL     1       3.295   2.214   1.161  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.487   1.865  -0.646  1.00  0.00           H  
HETATM   62  H33 UNL     1       2.556  -0.273   2.634  1.00  0.00           H  
HETATM   63  H34 UNL     1       4.084  -1.164   2.121  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.118   0.560   2.571  1.00  0.00           H  
HETATM   65  H36 UNL     1       1.269   0.393   1.338  1.00  0.00           H  
HETATM   66  H37 UNL     1       1.791   1.147  -1.571  1.00  0.00           H  
HETATM   67  H38 UNL     1       1.547   2.216  -0.096  1.00  0.00           H  
HETATM   68  H39 UNL     1      -0.544   1.181   0.403  1.00  0.00           H  
HETATM   69  H40 UNL     1      -0.557   1.994  -1.262  1.00  0.00           H  
HETATM   70  H41 UNL     1       0.514   0.420  -2.990  1.00  0.00           H  
HETATM   71  H42 UNL     1      -1.123  -0.174  -3.366  1.00  0.00           H  
HETATM   72  H43 UNL     1       0.159  -1.316  -2.910  1.00  0.00           H  
HETATM   73  H44 UNL     1      -3.094  -0.668   2.769  1.00  0.00           H  
HETATM   74  H45 UNL     1      -3.385   1.079   2.883  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   28   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   26   43
CONECT    9   10   28   44
CONECT   10   11   45   46
CONECT   11   12   26   47
CONECT   12   13   23   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   21   53
CONECT   16   17   54   55
CONECT   17   18   19   56
CONECT   18   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   23
CONECT   22   62   63   64
CONECT   23   24   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27
CONECT   27   70   71   72
CONECT   28   29
CONECT   29   73   74
END

HMDB0032023
     RDKit          3D
3-Epidemissidine
 74 79  0  0  0  0  0  0  0  0999 V2000
   -5.2980   -1.4375    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843   -0.0147    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    0.9701    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.7925    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    1.3556    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.8563   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.4447   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.3717   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.7378    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.1733    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -1.2966   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -1.1523   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -2.3011    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -2.2372    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.8458   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.7115   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    0.6740   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    0.8404   -0.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    1.6473    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    1.5527    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    0.1704    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.2183    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.1663    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    1.2370   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    1.1573   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.1608   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -0.3136   -2.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.3857    1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    0.1869    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -1.6237    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -1.5190    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -2.1896    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    0.0436    3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616    0.4092    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959    1.6207    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    2.8671    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    1.8541   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    2.2799    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    1.6292   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.3298   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.0690   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.2741   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -1.1776   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.6455    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -2.1645    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.4616    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -2.2751   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -1.1264   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -3.2429    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -2.3224    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -2.8494   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -2.7365    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -0.5741   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -1.4314   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -0.9012    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8913   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    1.8366   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    1.3139    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    2.6810    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.2140    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.8652   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.2733    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.1644    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.5599    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.3934    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.1472   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    2.2158   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    1.1814    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.9937   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    0.4204   -2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -0.1738   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -1.3162   -2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -0.6683    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    1.0791    2.8829 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29  2  1  0
 28  5  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-Allosolanidan-3-ol	HMDB
3beta-Allosolanidan-3-ol	HMDB
5-Epidemissidine	HMDB
Demissidine	MeSH

Chemical Formula

C₂₇H₄₅NO

Average Molecular Weight

399.6523

Monoisotopic Molecular Weight

399.350115067

IUPAC Name

10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-ol

Traditional Name

10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-ol

CAS Registry Number

78513-80-1

SMILES

CC1C2CCC(C)CN2C2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C12

InChI Identifier

InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3

InChI Key

JALVTHFTYRPDMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as solanidines and derivatives. These are steroids with a structure based on the solanidane skeleton. Solanidane arises from the conversion of a cholestane side-chain into a bicyclic system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Solanidines and derivatives

Alternative Parents

Substituents

Solanidane skeleton
3-hydroxysteroid
Hydroxysteroid
Azasteroid
Indolizidine
Alkaloid or derivatives
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032023)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0032023)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032023)

Source

Endogenous

Endogenous (HMDB: HMDB0032023)

Plant

Plant (HMDB: HMDB0032023)

Animal

Animal (HMDB: HMDB0032023)

Exogenous

Food

Food (HMDB: HMDB0032023)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032023)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032023)

Lipid metabolism pathway (HMDB: HMDB0032023)

Cellular process

Cell signaling (HMDB: HMDB0032023)

Biochemical process

Lipid transport (HMDB: HMDB0032023)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032023)

Molecular messenger

Signaling molecule (HMDB: HMDB0032023)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032023)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 220 °C	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
Water Solubility	0.00022 g/L	ALOGPS
logP	5.02	ALOGPS
logP	5.29	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	12.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.01 m³·mol⁻¹	ChemAxon
Polarizability	50.57 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	195.412	31661259
DarkChem	[M-H]-	187.955	31661259
DeepCCS	[M-2H]-	237.669	30932474
DeepCCS	[M+Na]+	213.021	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.5	32859911
AllCCS	[M+NH4]+	207.6	32859911
AllCCS	[M+Na]+	208.2	32859911
AllCCS	[M-H]-	204.6	32859911
AllCCS	[M+Na-2H]-	206.1	32859911
AllCCS	[M+HCOO]-	207.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.22 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8398 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.89 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	80.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2645.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	226.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	481.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	655.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	698.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	177.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1196.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	547.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1624.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	238.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	373.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Epidemissidine	CC1C2CCC(C)CN2C2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C12	2739.8	Standard polar	33892256
3-Epidemissidine	CC1C2CCC(C)CN2C2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C12	3024.3	Standard non polar	33892256
3-Epidemissidine	CC1C2CCC(C)CN2C2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C12	3191.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Epidemissidine,1TMS,isomer #1	CC1CCC2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C)CCC6(C)C5CCC43C)N2C1	3215.7	Semi standard non polar	33892256
3-Epidemissidine,1TBDMS,isomer #1	CC1CCC2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C(C)(C)C)CCC6(C)C5CCC43C)N2C1	3453.2	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 - 3-Epidemissidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-0119000000-2dd23af1ceb4efed6260	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epidemissidine GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-1213900000-025318c072fcb24ab161	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epidemissidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epidemissidine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Epidemissidine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0000900000-d84cc8eff03448ca369c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Epidemissidine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0000900000-398f0ca98430ff434845	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Epidemissidine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0000900000-c10ab0f18f0eb0dbe8ce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Epidemissidine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0000900000-24efc7cf338de9bfcdbe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Epidemissidine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0000900000-c5c4d93bc279ec726000	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Epidemissidine 10V, Positive-QTOF	splash10-0udi-0000900000-d84cc8eff03448ca369c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 10V, Positive-QTOF	splash10-0f89-0019700000-7f3103b8d718eb74350c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 20V, Positive-QTOF	splash10-0f89-0149200000-51704e45b15f9939d35c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 40V, Positive-QTOF	splash10-00mo-0159000000-bf823dc37bac15cc66fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 10V, Negative-QTOF	splash10-0002-0009000000-29f6b79fb66fbaf23fcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 20V, Negative-QTOF	splash10-0002-0009000000-eda8782d58bc48536f0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 40V, Negative-QTOF	splash10-003u-5009000000-851f23786e862900d534	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 10V, Positive-QTOF	splash10-0udi-0003900000-4d9b130a4785931eb97d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 20V, Positive-QTOF	splash10-0udi-1146900000-5ebbb629649c60726965	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 40V, Positive-QTOF	splash10-05fs-5932000000-ead58b824736c02b46d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 10V, Negative-QTOF	splash10-0002-0009000000-48270dc1b498b2a21976	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 20V, Negative-QTOF	splash10-0002-0009000000-48270dc1b498b2a21976	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epidemissidine 40V, Negative-QTOF	splash10-0002-0009000000-5f6a0db271fc2810bc44	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011650

KNApSAcK ID

Not Available

Chemspider ID

310164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

349393

PDB ID

Not Available

ChEBI ID

192317

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Epidemissidine (HMDB0032023)

MOL for HMDB0032023 (3-Epidemissidine)

3D MOL for HMDB0032023 (3-Epidemissidine)

3D SDF for HMDB0032023 (3-Epidemissidine)

3D-SDF for HMDB0032023 (3-Epidemissidine)

PDB for HMDB0032023 (3-Epidemissidine)

3D PDB for HMDB0032023 (3-Epidemissidine)

SMILES for HMDB0032023 (3-Epidemissidine)

INCHI for HMDB0032023 (3-Epidemissidine)

Structure for HMDB0032023 (3-Epidemissidine)

3D Structure for HMDB0032023 (3-Epidemissidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra