NP-MRD: Showing NP-Card for germidine-β-N-oxide (NP0351278)

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Record Information

Version

2.0

Created at

2025-07-03 08:48:15 UTC

Updated at

2025-07-04 01:02:09 UTC

NP-MRD ID

NP0351278

Natural Product DOI

https://doi.org/10.57994/4269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

germidine-β-N-oxide

Description

germidine-β-N-oxide was first documented in 2025 (PMID: 40555354). Based on a literature review very few articles have been published on germidine-β-N-oxide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01072301582D          

 52 58  0  0  1  0            999 V2000
    7.7772    3.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8805    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979    0.9014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8751    0.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382    0.1590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1318   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6925    0.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -0.6430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6186   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -0.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8696   -0.0199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4106   -0.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    0.1474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6263    0.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6401   -1.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    0.7072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4388    0.4082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8654    0.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    1.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3814    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    1.4012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0838    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    1.0046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6239    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.7225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5084    1.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.7822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9708    1.6031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    1.5842    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7718    2.2670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5946    2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176    3.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    3.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -2.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2534   -2.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -4.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -2.0683    0.0000 O   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
 10  7  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 22  1  0  0  0  0
 30 31  1  1  0  0  0
 32 30  1  0  0  0  0
 17 32  1  0  0  0  0
 32 26  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 15  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 27 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 14 46  1  6  0  0  0
 46 47  1  0  0  0  0
 48 47  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  2  0  0  0  0
M  CHG  2  39   1  40  -1
M  END


  Mrv2104 01072301582D          

 52 58  0  0  1  0            999 V2000
    7.7772    3.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8805    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979    0.9014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8751    0.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382    0.1590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1318   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6925    0.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -0.6430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6186   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -0.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8696   -0.0199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4106   -0.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    0.1474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6263    0.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6401   -1.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    0.7072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4388    0.4082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8654    0.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    1.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3814    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    1.4012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0838    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    1.0046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6239    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.7225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5084    1.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.7822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9708    1.6031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    1.5842    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7718    2.2670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5946    2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176    3.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    3.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -2.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2534   -2.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -4.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588   -2.0683    0.0000 O   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
 10  7  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 22  1  0  0  0  0
 30 31  1  1  0  0  0
 32 30  1  0  0  0  0
 17 32  1  0  0  0  0
 32 26  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 15  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 27 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 14 46  1  6  0  0  0
 46 47  1  0  0  0  0
 48 47  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  2  0  0  0  0
M  CHG  2  39   1  40  -1
M  END
> <DATABASE_ID>
NP0351278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]34O[C@]5(O)[C@H](CC[C@@]3(C)[C@]5([H])C[C@@H](O)[C@@]4([H])[C@]1(O)[C@@H](OC(=O)[C@H](C)CC)[C@H](O)[C@@]1([H])[C@@]2([H])C[N+]2([O-])C[C@@H](C)CC[C@@]2([H])[C@@]1(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H53NO11/c1-7-17(3)29(39)45-28-26(38)25-19(15-35(43)14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(44-18(4)36)34(22,42)46-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34-,35?/m0/s1

> <INCHI_KEY>
IDKCTEHYTHTTNJ-YQBSGMIESA-N

> <FORMULA>
C34H53NO11

> <MOLECULAR_WEIGHT>
651.794

> <EXACT_MASS>
651.361861531

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.04522147145207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-4-ium-4-olate

> <JCHEM_LOGP>
-0.0604667630000012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.658352398485164

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.879000722033028

> <JCHEM_PKA_STRONGEST_BASIC>
3.4240331701278373

> <JCHEM_POLAR_SURFACE_AREA>
186.03999999999996

> <JCHEM_REFRACTIVITY>
162.12870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-4-ium-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-23         0                                  
HETATM    1  C   UNK     0      14.518   5.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.846   4.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.710   3.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.039   1.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.503   1.683   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      10.967   1.571   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      11.831   0.297   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.313  -0.124   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.674  -1.235   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.295   0.185   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       8.759   0.074   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       9.624  -1.200   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.488  -2.475   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.088  -1.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.223  -0.037   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.367  -1.317   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.722   0.275   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       6.769   1.405   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       4.617  -0.780   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.928  -2.288   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.193  -0.252   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.117   1.320   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       4.552   0.762   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       2.069   2.156   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.615   0.684   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.514   3.013   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.420   3.542   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.579   4.581   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.096   4.196   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.424   2.616   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.756   3.388   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.260   1.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.765   2.428   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.895   1.349   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       8.416   2.798   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       9.431   1.460   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       9.279   2.992   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      10.102   2.846   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      11.638   2.957   0.000  0.00  0.00           N+1
HETATM   40  O   UNK     0      10.774   4.232   0.000  0.00  0.00           O-1
HETATM   41  C   UNK     0      12.310   4.343   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.089   3.849   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.577   5.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.086   5.617   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.443   6.463   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.416  -2.698   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.281  -3.972   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.609  -5.358   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.073  -5.469   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.473  -6.632   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.802  -8.018   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.817  -3.861   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   39                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12   36                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   46                                                  
CONECT   15   14   16   17   34                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   32                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   32                                                       
CONECT   27   24   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   17   26   33                                             
CONECT   33   32   34                                                       
CONECT   34   33   15   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   10   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    5   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    2                                                       
CONECT   42   27   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   14   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₃NO₁₁

Average Mass

651.7940 Da

Monoisotopic Mass

651.36186 Da

IUPAC Name

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-4-ium-4-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]34O[C@]5(O)[C@H](CC[C@@]3(C)[C@]5([H])C[C@@H](O)[C@@]4([H])[C@]1(O)[C@@H](OC(=O)[C@H](C)CC)[C@H](O)[C@@]1([H])[C@@]2([H])C[N+]2([O-])C[C@@H](C)CC[C@@]2([H])[C@@]1(C)O)OC(C)=O

InChI Identifier

InChI=1S/C34H53NO11/c1-7-17(3)29(39)45-28-26(38)25-19(15-35(43)14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(44-18(4)36)34(22,42)46-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34-,35?/m0/s1

InChI Key

IDKCTEHYTHTTNJ-YQBSGMIESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	Not Available	KIB	DUDU	2025-07-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, CD₃OD, simulated)	2463651819@qq.com	KIB	DUDU	2025-07-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, CD₃OD, simulated)	2463651819@qq.com	KIB	DUDU	2025-07-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Veratrum stenophyllum		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.06	ChemAxon
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	3.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.13 m³·mol⁻¹	ChemAxon
Polarizability	70.05 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1016/j.fitote.2025.106694

Showing NP-Card for germidine-β-N-oxide (NP0351278)

MOL for NP0351278 (germidine-β-N-oxide)

3D MOL for NP0351278 (germidine-β-N-oxide)

3D SDF for NP0351278 (germidine-β-N-oxide)

3D-SDF for NP0351278 (germidine-β-N-oxide)

PDB for NP0351278 (germidine-β-N-oxide)

3D PDB for NP0351278 (germidine-β-N-oxide)

SMILES for NP0351278 (germidine-β-N-oxide)

INCHI for NP0351278 (germidine-β-N-oxide)

Structure for NP0351278 (germidine-β-N-oxide)

3D Structure for NP0351278 (germidine-β-N-oxide)