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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:09 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030329

Secondary Accession Numbers

HMDB30329

Metabolite Identification

Common Name

Neopetasitenine

Description

Neopetasitenine belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Based on a literature review very few articles have been published on Neopetasitenine.

Structure

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


  Mrv0541 02081301572D          

 30 32  0  0  0  0            999 V2000
   -5.1090    1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.1845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8235    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -0.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    1.1845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6801    1.5970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6801   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    0.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -2.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -0.8781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0670   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380   -0.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    2.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    1.5970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2525    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 17 14  1  0  0  0  0
 15 16  2  0  0  0  0
 13 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14  4  1  1  0  0  0
  3 21  2  0  0  0  0
 10 22  2  0  0  0  0
  7 23  1  1  0  0  0
  7 24  1  6  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
  2 27  1  1  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

HMDB0030329
     RDKit          3D
Neopetasitenine
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.5066    3.1142    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    2.0709    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    1.7883    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    1.4490   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.4900   -0.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3262    1.0604   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.1503   -1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.0724   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.0487   -2.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.0184   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.5016   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    2.2046   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.0437   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    0.9055    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.8403    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -0.2999   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.1162    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.9863    0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9509   -1.6826    1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.6557    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.3059    3.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.1048    1.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4314   -1.0258    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -0.7961   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3915   -0.9173   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -3.3417    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.2567    0.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0228   -4.0696    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.4997    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    0.6956    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    4.1089    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    3.1163    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    2.9488    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    1.7471   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    0.2240   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    1.6764   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    2.4651   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.9354   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    3.1662   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.8405   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    2.9633   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    1.0288    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    1.5849    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -0.1480    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.1482   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -0.8757   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -2.1818    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.8690    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.4264   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.0888    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -1.2348    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -1.6696   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -1.8926   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.1374   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966   -0.9047    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -3.5021   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -3.7498   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -4.0770    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -5.1500    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  1
 26 27  1  0
 27 28  1  0
 18 29  1  0
 29 30  2  0
 24  5  1  0
 29 11  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 23 50  1  0
 23 51  1  0
 24 52  1  6
 25 53  1  0
 25 54  1  0
 25 55  1  0
 27 56  1  6
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END


  Mrv0541 02081301572D          

 30 32  0  0  0  0            999 V2000
   -5.1090    1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.1845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8235    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -0.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    1.1845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6801    1.5970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6801   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    0.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -2.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -0.8781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0670   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380   -0.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    2.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    1.5970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2525    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 17 14  1  0  0  0  0
 15 16  2  0  0  0  0
 13 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14  4  1  1  0  0  0
  3 21  2  0  0  0  0
 10 22  2  0  0  0  0
  7 23  1  1  0  0  0
  7 24  1  6  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
  2 27  1  1  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030329

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1

> <INCHI_KEY>
RNNVXCSFOWGBQP-MWTIQZJTSA-N

> <FORMULA>
C21H29NO8

> <MOLECULAR_WEIGHT>
423.4569

> <EXACT_MASS>
423.189316909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.9502627188524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-en-7-yl acetate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.3555689673333327

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.594389675725534

> <JCHEM_PKA_STRONGEST_BASIC>
6.930394422805694

> <JCHEM_POLAR_SURFACE_AREA>
111.74000000000001

> <JCHEM_REFRACTIVITY>
104.7343

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-en-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030329
     RDKit          3D
Neopetasitenine
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.5066    3.1142    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    2.0709    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    1.7883    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    1.4490   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.4900   -0.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3262    1.0604   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.1503   -1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.0724   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.0487   -2.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.0184   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.5016   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    2.2046   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.0437   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    0.9055    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.8403    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -0.2999   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.1162    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.9863    0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9509   -1.6826    1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.6557    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.3059    3.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.1048    1.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4314   -1.0258    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -0.7961   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3915   -0.9173   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -3.3417    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.2567    0.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0228   -4.0696    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.4997    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    0.6956    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    4.1089    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    3.1163    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    2.9488    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    1.7471   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    0.2240   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    1.6764   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    2.4651   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.9354   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    3.1662   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.8405   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    2.9633   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    1.0288    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    1.5849    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -0.1480    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.1482   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -0.8757   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -2.1818    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.8690    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.4264   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.0888    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -1.2348    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -1.6696   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -1.8926   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.1374   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966   -0.9047    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -3.5021   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -3.7498   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -4.0770    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -5.1500    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  1
 26 27  1  0
 27 28  1  0
 18 29  1  0
 29 30  2  0
 24  5  1  0
 29 11  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 23 50  1  0
 23 51  1  0
 24 52  1  6
 25 53  1  0
 25 54  1  0
 25 55  1  0
 27 56  1  6
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

HEADER    PROTEIN                                 08-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-13         0                                  
HETATM    1  C   UNK     0      -9.537   2.981   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.871   2.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.871   0.671   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.537  -0.099   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.203   0.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.203   2.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.870   2.981   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.870  -0.099   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.536   0.671   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.536   2.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.681  -2.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.055  -4.076   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -8.240  -3.737   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -9.537  -1.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.725  -2.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.870  -1.639   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.203  -2.409   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.352  -4.076   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.203  -0.869   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.240  -5.277   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.204  -0.099   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.202   2.981   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.100   4.315   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.640   4.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.204   2.981   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.538   2.211   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.871   3.751   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.870   5.648   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.099   6.982   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.410   5.648   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25   27                                             
CONECT    3    2    4   21                                                  
CONECT    4    3   14                                                       
CONECT    5    6                                                            
CONECT    6    1    7    5                                                  
CONECT    7    6   10   23   24                                             
CONECT    8    9   16                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   22                                                  
CONECT   11   12   14                                                       
CONECT   12   11   13                                                       
CONECT   13   12   18   20                                                  
CONECT   14   11   17    4                                                  
CONECT   15   16   18                                                       
CONECT   16    8   15   17                                                  
CONECT   17   14   16   19                                                  
CONECT   18   13   15                                                       
CONECT   19   17                                                            
CONECT   20   13                                                            
CONECT   21    3                                                            
CONECT   22   10                                                            
CONECT   23    7   28                                                       
CONECT   24    7                                                            
CONECT   25    2   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    2                                                       
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0030329
HETATM    1  C1  UNL     1      -2.507   3.114   1.793  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.896   2.071   0.782  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.102   1.788   0.706  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.989   1.449  -0.026  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.350   0.490  -0.962  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.326   1.060  -2.010  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.135   0.150  -1.777  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.967  -1.072  -2.028  1.00  0.00           O  
HETATM    9  O4  UNL     1      -0.246   1.049  -2.239  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.531   2.018  -1.623  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.456   1.502  -0.574  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.583   2.205  -0.846  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.078   2.044  -0.722  1.00  0.00           C  
HETATM   14  N1  UNL     1       4.243   0.905   0.166  1.00  0.00           N  
HETATM   15  C10 UNL     1       5.533   0.840   0.765  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.783  -0.300  -0.437  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.051  -1.116   0.599  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.526  -0.986   0.413  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.951  -1.683   1.451  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.258  -1.656   2.046  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.558  -1.306   3.215  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.430  -2.105   1.212  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.431  -1.026   1.024  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.888  -0.796  -0.393  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.392  -0.917  -0.514  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.991  -3.342   1.537  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.259  -3.257   0.350  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.023  -4.070   0.403  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.185   0.500   0.413  1.00  0.00           C  
HETATM   30  O8  UNL     1       0.588   0.696   1.504  1.00  0.00           O  
HETATM   31  H1  UNL     1      -2.541   4.109   1.307  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.167   3.116   2.662  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.466   2.949   2.128  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.727   1.747  -2.675  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.620   0.224  -2.643  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.107   1.676  -1.585  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.127   2.465  -2.490  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.044   2.935  -1.295  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.376   3.166  -1.283  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.577   1.840  -1.668  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.527   2.963  -0.299  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.371   1.029   0.071  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.552   1.585   1.605  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.664  -0.148   1.229  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.150  -0.148  -1.333  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.665  -0.876  -0.774  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.268  -2.182   0.406  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.360  -0.869   1.614  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.316  -1.426  -0.571  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.011  -0.089   1.455  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.337  -1.235   1.650  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.493  -1.670  -0.994  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.726  -1.893  -0.925  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.877  -0.137  -1.092  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.797  -0.905   0.540  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.864  -3.502  -0.526  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.773  -3.750  -0.318  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.442  -4.077   1.419  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.199  -5.150   0.161  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   24
CONECT    6   34   35   36
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   37   38
CONECT   11   12   12   29
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   16
CONECT   15   42   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   29   49
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   26   27
CONECT   23   24   50   51
CONECT   24   25   52
CONECT   25   53   54   55
CONECT   26   27
CONECT   27   28   56
CONECT   28   57   58   59
CONECT   29   30   30
END

HMDB0030329
     RDKit          3D
Neopetasitenine
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.5066    3.1142    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    2.0709    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    1.7883    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    1.4490   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.4900   -0.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3262    1.0604   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.1503   -1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.0724   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.0487   -2.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.0184   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.5016   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    2.2046   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.0437   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    0.9055    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.8403    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -0.2999   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.1162    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.9863    0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9509   -1.6826    1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.6557    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.3059    3.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.1048    1.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4314   -1.0258    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -0.7961   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3915   -0.9173   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -3.3417    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -3.2567    0.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0228   -4.0696    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.4997    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    0.6956    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    4.1089    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    3.1163    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    2.9488    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    1.7471   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    0.2240   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    1.6764   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    2.4651   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.9354   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    3.1662   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.8405   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    2.9633   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    1.0288    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    1.5849    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -0.1480    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.1482   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -0.8757   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -2.1818    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.8690    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.4264   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -0.0888    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -1.2348    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -1.6696   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -1.8926   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.1374   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966   -0.9047    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -3.5021   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -3.7498   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -4.0770    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -5.1500    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  1
 26 27  1  0
 27 28  1  0
 18 29  1  0
 29 30  2  0
 24  5  1  0
 29 11  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 23 50  1  0
 23 51  1  0
 24 52  1  6
 25 53  1  0
 25 54  1  0
 25 55  1  0
 27 56  1  6
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Florosenine (neutral) (8ci)	HMDB
(1R,3'r,4R,6R,7R,11Z)-3',6,7,14-Tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-en-7-yl acetic acid	HMDB

Chemical Formula

C₂₁H₂₉NO₈

Average Molecular Weight

423.4569

Monoisotopic Molecular Weight

423.189316909

IUPAC Name

(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-en-7-yl acetate

Traditional Name

(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-en-7-yl acetate

CAS Registry Number

60409-51-0

SMILES

C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O

InChI Identifier

InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1

InChI Key

RNNVXCSFOWGBQP-MWTIQZJTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0030329)

Source

Endogenous

Endogenous (HMDB: HMDB0030329)

Plant

Plant (HMDB: HMDB0030329)

Exogenous

Food

Food (HMDB: HMDB0030329)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 °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	2.71 g/L	ALOGPS
logP	1.23	ALOGPS
logP	1.36	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	16.59	ChemAxon
pKa (Strongest Basic)	6.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.73 m³·mol⁻¹	ChemAxon
Polarizability	42.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	219.345	30932474
DeepCCS	[M+Na]+	194.747	30932474
AllCCS	[M+H]+	197.5	32859911
AllCCS	[M+H-H2O]+	195.1	32859911
AllCCS	[M+NH4]+	199.7	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	199.5	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	201.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neopetasitenine	C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O	3628.5	Standard polar	33892256
Neopetasitenine	C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O	2833.6	Standard non polar	33892256
Neopetasitenine	C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O	2905.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neopetasitenine,1TMS,isomer #1	CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CCC(=C2O[Si](C)(C)C)OC(=O)[C@]2(C[C@H]1C)O[C@@H]2C	2861.1	Semi standard non polar	33892256
Neopetasitenine,1TMS,isomer #1	CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CCC(=C2O[Si](C)(C)C)OC(=O)[C@]2(C[C@H]1C)O[C@@H]2C	2726.1	Standard non polar	33892256
Neopetasitenine,1TBDMS,isomer #1	CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CCC(=C2O[Si](C)(C)C(C)(C)C)OC(=O)[C@]2(C[C@H]1C)O[C@@H]2C	3092.5	Semi standard non polar	33892256
Neopetasitenine,1TBDMS,isomer #1	CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CCC(=C2O[Si](C)(C)C(C)(C)C)OC(=O)[C@]2(C[C@H]1C)O[C@@H]2C	2914.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neopetasitenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9003100000-a0f16e482305474ddc3d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neopetasitenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 10V, Positive-QTOF	splash10-00di-0316900000-1b818937dd7e021ba7f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 20V, Positive-QTOF	splash10-07w9-4936300000-daab6cf3c436908f2b0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 40V, Positive-QTOF	splash10-002f-5910000000-5be52c13c399d77217eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 10V, Negative-QTOF	splash10-00fr-2329700000-5d0457594b9c03909069	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 20V, Negative-QTOF	splash10-0api-7917300000-095685bbb6fb0620da9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 40V, Negative-QTOF	splash10-0a4i-9400000000-e182c558dd12b88f1a74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 10V, Negative-QTOF	splash10-03di-1009200000-8aeb932f345240837a78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 20V, Negative-QTOF	splash10-0bt9-7009000000-28015fb4779f1de5ad0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 40V, Negative-QTOF	splash10-052f-9004000000-44972146c26458030770	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 10V, Positive-QTOF	splash10-03di-0009000000-b2d50265513ad2eb99d6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 20V, Positive-QTOF	splash10-022c-4009600000-79c4837f57868263a9ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neopetasitenine 40V, Positive-QTOF	splash10-0006-9005100000-fd7ebc4addcd837a7007	2021-09-25	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

FDB002172

KNApSAcK ID

C00057465

Chemspider ID

4944504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440206

PDB ID

Not Available

ChEBI ID

168828

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Neopetasitenine (HMDB0030329)

MOL for HMDB0030329 (Neopetasitenine)

3D MOL for HMDB0030329 (Neopetasitenine)

3D SDF for HMDB0030329 (Neopetasitenine)

3D-SDF for HMDB0030329 (Neopetasitenine)

PDB for HMDB0030329 (Neopetasitenine)

3D PDB for HMDB0030329 (Neopetasitenine)

SMILES for HMDB0030329 (Neopetasitenine)

INCHI for HMDB0030329 (Neopetasitenine)

Structure for HMDB0030329 (Neopetasitenine)

3D Structure for HMDB0030329 (Neopetasitenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra