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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:19:02 UTC

Update Date

2021-09-23 22:19:03 UTC

HMDB ID

HMDB0302981

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Solanthrene

Description

Solanthrene 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. Solanthrene is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 02241221072D          

 28 33  0  0  1  0            999 V2000
    7.7436    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    1.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4637    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -0.7004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7755   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    0.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 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
  7 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 13 27  1  0  0  0  0
  6 28  1  1  0  0  0
M  END

HMDB0302981
     RDKit          3D
Solanthrene
 71 76  0  0  0  0  0  0  0  0999 V2000
   -5.0078    0.9615   -3.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    0.9148   -1.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6815    0.2935   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629    0.4309    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.4770    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.1725    1.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1477    0.4713    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.9021    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.4117   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.1128   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.3596   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -0.9181   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -2.1198   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.9410   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -0.7706   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -0.7271    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    0.6762    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    1.4584    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    1.6872    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.4311   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    0.5429   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.0937    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.2682    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.9346    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5224    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.9608    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.8395   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    0.2017   -1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    1.9505   -3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    0.1678   -3.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.8734   -3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    1.9942   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448   -0.8143   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620    0.7624   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    1.4894    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.1101    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.4040    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.1081    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -0.3491    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    0.7224    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    1.4161    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.7087    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -2.5341   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.7907   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.0921   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.4186    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -0.4306   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -2.5188   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -2.9463   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.8327   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -1.3108   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -1.2428    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    0.6235    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    1.1329   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    2.4515    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    0.8779    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    2.1260   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    2.4351    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -0.4301   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.1836   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    1.0960   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -0.3076    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.9537    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9162   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    1.4654    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3526    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.1145    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.8394    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -1.3140    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.2664   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.9811   -1.4627 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28  2  1  0
 27  5  1  0
 25  8  1  0
 25 11  1  0
 22 12  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
M  END


  Mrv0541 02241221072D          

 28 33  0  0  1  0            999 V2000
    7.7436    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    1.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4637    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -0.7004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7755   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    0.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 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
  7 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 13 27  1  0  0  0  0
  6 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302981

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1C2CC[C@H](C)CN2C2CC3C4CC=C5CCCCC5(C)C4CCC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H43N/c1-17-8-11-23-18(2)25-24(28(23)16-17)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h9,17-18,20-25H,5-8,10-16H2,1-4H3/t17-,18+,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1

> <INCHI_KEY>
HKIXEELOHWFWNE-MRUWGKKBSA-N

> <FORMULA>
C27H43N

> <MOLECULAR_WEIGHT>
381.637

> <EXACT_MASS>
381.339550381

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54076374015043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-ene

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.2692537486666655

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.468480208237056

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
119.1879

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302981
     RDKit          3D
Solanthrene
 71 76  0  0  0  0  0  0  0  0999 V2000
   -5.0078    0.9615   -3.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    0.9148   -1.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6815    0.2935   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629    0.4309    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.4770    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.1725    1.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1477    0.4713    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.9021    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.4117   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.1128   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.3596   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -0.9181   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -2.1198   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.9410   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -0.7706   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -0.7271    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    0.6762    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    1.4584    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    1.6872    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.4311   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    0.5429   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.0937    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.2682    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.9346    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5224    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.9608    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.8395   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    0.2017   -1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    1.9505   -3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    0.1678   -3.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.8734   -3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    1.9942   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448   -0.8143   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620    0.7624   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    1.4894    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.1101    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.4040    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.1081    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -0.3491    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    0.7224    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    1.4161    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.7087    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -2.5341   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.7907   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.0921   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.4186    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -0.4306   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -2.5188   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -2.9463   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.8327   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -1.3108   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -1.2428    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    0.6235    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    1.1329   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    2.4515    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    0.8779    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    2.1260   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    2.4351    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -0.4301   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.1836   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    1.0960   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -0.3076    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.9537    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9162   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    1.4654    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3526    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.1145    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.8394    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -1.3140    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.2664   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.9811   -1.4627 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28  2  1  0
 27  5  1  0
 25  8  1  0
 25 11  1  0
 22 12  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  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      14.455   3.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.439   1.927   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.932   0.468   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.916  -0.689   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.406  -0.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.171  -1.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.914  -0.418   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.372   1.053   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.912   1.072   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.928   2.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.115   1.942   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.881   1.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.374  -0.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.358  -1.594   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.848  -1.292   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.354   0.167   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.370   1.324   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.876   2.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.366   3.084   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.350   1.927   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.844   0.468   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.827  -0.689   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.317  -0.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.176   1.072   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.840   2.229   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.338  -0.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.018  -1.836   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.190  -2.847   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9    2                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    7   14   27                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   26                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   21                                                            
CONECT   27   13                                                            
CONECT   28    6                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

COMPND    HMDB0302981
HETATM    1  C1  UNL     1      -5.008   0.961  -3.347  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.602   0.915  -1.892  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.681   0.293  -1.029  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.163   0.431   0.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.005  -0.477   0.547  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.816   0.172   1.277  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.148   0.471   2.709  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.807  -0.902   1.094  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.158  -1.412  -0.297  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.939  -1.113  -1.075  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.156  -1.360  -0.026  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.502  -0.918  -0.490  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.374  -2.120  -0.728  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.783  -1.941  -0.293  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.348  -0.771  -0.079  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.763  -0.727   0.353  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.287   0.676   0.548  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.172   1.458   1.256  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.126   1.687   0.183  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.496   0.431  -0.292  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.307   0.543  -1.811  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.181   0.094   0.380  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.303   1.268   0.573  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.107   0.935   0.890  1.00  0.00           C  
HETATM   25  C25 UNL     1      -0.385  -0.522   1.117  1.00  0.00           C  
HETATM   26  C26 UNL     1       0.204  -0.961   2.455  1.00  0.00           C  
HETATM   27  N1  UNL     1      -3.372  -0.840  -0.706  1.00  0.00           N  
HETATM   28  C27 UNL     1      -3.316   0.202  -1.664  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.737   1.951  -3.808  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.493   0.168  -3.954  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.111   0.873  -3.394  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.546   1.994  -1.562  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.745  -0.814  -1.201  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.662   0.762  -1.154  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.932   1.489   0.639  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.977   0.110   1.098  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.246  -1.404   1.087  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.629   1.108   0.760  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.903  -0.349   3.404  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.238   0.722   2.748  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.625   1.416   3.019  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.006  -1.709   1.806  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.284  -2.534  -0.275  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.777  -1.791  -1.946  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.805  -0.092  -1.419  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.125  -2.419   0.303  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.360  -0.431  -1.494  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.293  -2.519  -1.768  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.967  -2.946  -0.081  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.368  -2.833  -0.149  1.00  0.00           H  
HETATM   51  H23 UNL     1       6.383  -1.311  -0.357  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.905  -1.243   1.347  1.00  0.00           H  
HETATM   53  H25 UNL     1       7.183   0.623   1.182  1.00  0.00           H  
HETATM   54  H26 UNL     1       6.489   1.133  -0.443  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.547   2.452   1.563  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.793   0.878   2.103  1.00  0.00           H  
HETATM   57  H29 UNL     1       4.712   2.126  -0.680  1.00  0.00           H  
HETATM   58  H30 UNL     1       3.381   2.435   0.437  1.00  0.00           H  
HETATM   59  H31 UNL     1       3.341  -0.430  -2.307  1.00  0.00           H  
HETATM   60  H32 UNL     1       2.461   1.184  -2.076  1.00  0.00           H  
HETATM   61  H33 UNL     1       4.228   1.096  -2.161  1.00  0.00           H  
HETATM   62  H34 UNL     1       2.451  -0.308   1.383  1.00  0.00           H  
HETATM   63  H35 UNL     1       1.660   1.954   1.399  1.00  0.00           H  
HETATM   64  H36 UNL     1       1.410   1.916  -0.348  1.00  0.00           H  
HETATM   65  H37 UNL     1      -0.494   1.465   1.811  1.00  0.00           H  
HETATM   66  H38 UNL     1      -0.728   1.353   0.065  1.00  0.00           H  
HETATM   67  H39 UNL     1       0.682  -0.115   2.991  1.00  0.00           H  
HETATM   68  H40 UNL     1       0.873  -1.839   2.342  1.00  0.00           H  
HETATM   69  H41 UNL     1      -0.611  -1.314   3.154  1.00  0.00           H  
HETATM   70  H42 UNL     1      -3.021  -0.266  -2.644  1.00  0.00           H  
HETATM   71  H43 UNL     1      -2.536   0.981  -1.463  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   28   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   27   37
CONECT    6    7    8   38
CONECT    7   39   40   41
CONECT    8    9   25   42
CONECT    9   10   27   43
CONECT   10   11   44   45
CONECT   11   12   25   46
CONECT   12   13   22   47
CONECT   13   14   48   49
CONECT   14   15   15   50
CONECT   15   16   20
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   22
CONECT   21   59   60   61
CONECT   22   23   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26
CONECT   26   67   68   69
CONECT   27   28
CONECT   28   70   71
END

HMDB0302981
     RDKit          3D
Solanthrene
 71 76  0  0  0  0  0  0  0  0999 V2000
   -5.0078    0.9615   -3.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    0.9148   -1.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6815    0.2935   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629    0.4309    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.4770    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.1725    1.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1477    0.4713    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.9021    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.4117   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.1128   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.3596   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -0.9181   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -2.1198   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.9410   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -0.7706   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -0.7271    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    0.6762    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    1.4584    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    1.6872    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.4311   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    0.5429   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.0937    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.2682    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.9346    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5224    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.9608    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.8395   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    0.2017   -1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    1.9505   -3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    0.1678   -3.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.8734   -3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    1.9942   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448   -0.8143   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620    0.7624   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    1.4894    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.1101    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.4040    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.1081    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -0.3491    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    0.7224    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    1.4161    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.7087    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -2.5341   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.7907   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.0921   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.4186    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -0.4306   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -2.5188   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -2.9463   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.8327   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -1.3108   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -1.2428    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    0.6235    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    1.1329   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    2.4515    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    0.8779    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    2.1260   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    2.4351    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -0.4301   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.1836   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    1.0960   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -0.3076    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    1.9537    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9162   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    1.4654    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3526    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.1145    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.8394    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -1.3140    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.2664   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.9811   -1.4627 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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28  2  1  0
 27  5  1  0
 25  8  1  0
 25 11  1  0
 22 12  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₃N

Average Molecular Weight

381.637

Monoisotopic Molecular Weight

381.339550381

IUPAC Name

(16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-ene

Traditional Name

(16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-ene

CAS Registry Number

Not Available

SMILES

C[C@@H]1C2CC[C@H](C)CN2C2CC3C4CC=C5CCCCC5(C)C4CCC3(C)C12

InChI Identifier

InChI=1S/C27H43N/c1-17-8-11-23-18(2)25-24(28(23)16-17)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h9,17-18,20-25H,5-8,10-16H2,1-4H3/t17-,18+,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1

InChI Key

HKIXEELOHWFWNE-MRUWGKKBSA-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
Azasteroid
Delta-5-steroid
Indolizidine
Alkaloid or derivatives
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Potato (FooDB: FOOD00175)

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	5.91	ALOGPS
logP	6.27	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	12.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	119.19 m³·mol⁻¹	ChemAxon
Polarizability	49.54 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
AllCCS	[M+H]+	200.761	32859911
AllCCS	[M+H-H2O]+	198.424	32859911
AllCCS	[M+Na]+	203.533	32859911
AllCCS	[M+NH4]+	202.916	32859911
AllCCS	[M-H]-	204.45	32859911
AllCCS	[M+Na-2H]-	205.655	32859911
AllCCS	[M+HCOO]-	207.14	32859911
DeepCCS	[M-2H]-	230.304	30932474
DeepCCS	[M+Na]+	205.532	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 10V, Positive-QTOF	splash10-001i-0009000000-359c6a1ed986e7eef869	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 20V, Positive-QTOF	splash10-001i-2339000000-2f7567910f12e4f54f11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 40V, Positive-QTOF	splash10-0uxu-2229000000-589d7ddfcf6aff973323	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 10V, Negative-QTOF	splash10-001i-0009000000-6f58d264a7ef658c26ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 20V, Negative-QTOF	splash10-001i-0009000000-ff1f1e3fda87e4494855	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 40V, Negative-QTOF	splash10-03di-4019000000-ca08fc83fd41b9d454b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 10V, Positive-QTOF	splash10-001i-0009000000-c694afd745052e3464df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 20V, Positive-QTOF	splash10-001i-0149000000-0985482fd48bf01036b8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 40V, Positive-QTOF	splash10-0002-9421000000-99649b5381066b69afa5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 10V, Negative-QTOF	splash10-001i-0009000000-968146bffb533a2be6aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 20V, Negative-QTOF	splash10-001i-0009000000-968146bffb533a2be6aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanthrene 40V, Negative-QTOF	splash10-003r-0009000000-712a5189758d73e2130c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007141

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6430602

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

Not Available

Showing metabocard for Solanthrene (HMDB0302981)

MOL for HMDB0302981 (Solanthrene)

3D MOL for HMDB0302981 (Solanthrene)

3D SDF for HMDB0302981 (Solanthrene)

3D-SDF for HMDB0302981 (Solanthrene)

PDB for HMDB0302981 (Solanthrene)

3D PDB for HMDB0302981 (Solanthrene)

SMILES for HMDB0302981 (Solanthrene)

INCHI for HMDB0302981 (Solanthrene)

Structure for HMDB0302981 (Solanthrene)

3D Structure for HMDB0302981 (Solanthrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra