NP-MRD: Showing NP-Card for 15-(2-methylbutyroyl) germine-β-N-oxide (NP0351277)

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Record Information

Version

2.0

Created at

2025-07-03 08:47:26 UTC

Updated at

2025-07-04 01:02:09 UTC

NP-MRD ID

NP0351277

Natural Product DOI

https://doi.org/10.57994/4268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(2-methylbutyroyl) germine-β-N-oxide

Description

15-(2-methylbutyroyl) germine-β-N-oxide was first documented in 2025 (PMID: 40555354).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01072301572D          

 49 55  0  0  1  0            999 V2000
   -1.5472   -1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -1.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1184   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2118    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1415    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1282   -0.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.3149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1245   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1926    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9101    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6560    1.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1194    2.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.5913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3749   -0.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -0.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0886   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.8939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2709   -1.5764    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0205   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -1.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2759   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5679    0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    3.5617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7550    3.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    4.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    4.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -0.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3834   -0.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 29 35  1  1  0  0  0
 36 29  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 19 39  1  1  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  2  0  0  0  0
  7 46  1  6  0  0  0
  7 47  1  0  0  0  0
 47  2  1  0  0  0  0
 47 48  1  0  0  0  0
 13 48  1  1  0  0  0
 47 49  1  1  0  0  0
M  CHG  2  27   1  28  -1
M  END


  Mrv2104 01072301572D          

 49 55  0  0  1  0            999 V2000
   -1.5472   -1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -1.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1184   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2118    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1415    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1282   -0.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.3149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1245   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1926    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9101    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6560    1.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1194    2.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.5913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3749   -0.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -0.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0886   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.8939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2709   -1.5764    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0205   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -1.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2759   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5679    0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    3.5617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7550    3.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    4.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    4.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -0.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3834   -0.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 29 35  1  1  0  0  0
 36 29  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 19 39  1  1  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  2  0  0  0  0
  7 46  1  6  0  0  0
  7 47  1  0  0  0  0
 47  2  1  0  0  0  0
 47 48  1  0  0  0  0
 13 48  1  1  0  0  0
 47 49  1  1  0  0  0
M  CHG  2  27   1  28  -1
M  END
> <DATABASE_ID>
NP0351277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]34O[C@]5(O)[C@@H](O)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

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO10/c1-6-16(3)27(37)42-26-24(36)23-17(14-33(41)13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,26)39)19(34)11-20-28(30,4)10-9-22(35)32(20,40)43-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29+,30+,31-,32-,33?/m0/s1

> <INCHI_KEY>
JYOCVRFBDZBIEP-LVIKHUDKSA-N

> <FORMULA>
C32H51NO10

> <MOLECULAR_WEIGHT>
609.757

> <EXACT_MASS>
609.351296846

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.52497207386924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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)-10,12,14,16,22,23-hexahydroxy-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>
-0.5015921733333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.642667112826704

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.910070596041704

> <JCHEM_PKA_STRONGEST_BASIC>
3.4240331711672254

> <JCHEM_POLAR_SURFACE_AREA>
179.96999999999997

> <JCHEM_REFRACTIVITY>
152.97720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,22,23-hexahydroxy-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  O   UNK     0      -2.888  -2.559   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.379  -2.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.221  -3.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.296  -2.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.626  -1.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.958  -2.101   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.319  -0.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.395   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.819   2.067   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.131   3.575   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.925   1.012   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.973  -0.116   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       2.462  -0.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.966  -1.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.095  -0.058   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       5.960   1.216   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       4.424   1.328   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.566   2.607   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.289   2.602   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.825   2.490   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.690   3.764   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.495   1.104   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       8.166  -0.282   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       6.630  -0.170   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.765  -1.444   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       7.301  -1.556   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.837  -1.669   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0       7.972  -2.943   0.000  0.00  0.00           O-1
HETATM   29  C   UNK     0       9.702  -0.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.238  -0.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.909  -1.893   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.044  -3.167   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.715  -4.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.508  -3.055   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      10.567   0.880   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       9.031   0.992   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.393   1.711   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.197   2.523   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.618   3.988   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.483   5.262   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.812   6.649   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.276   6.761   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.677   7.923   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.006   9.309   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.019   5.150   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       1.755   0.525   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      -0.729  -0.867   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.716  -1.726   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.182   0.605   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8   46   47                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11    5   14   48                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   39                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   36                                             
CONECT   23   22                                                            
CONECT   24   22   15   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30   35   36                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   29                                                            
CONECT   36   29   22   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   19   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46    7                                                            
CONECT   47    7    2   48   49                                             
CONECT   48   47   13                                                       
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₁NO₁₀

Average Mass

609.7570 Da

Monoisotopic Mass

609.35130 Da

IUPAC Name

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,22,23-hexahydroxy-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](O)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

InChI Identifier

InChI=1S/C32H51NO10/c1-6-16(3)27(37)42-26-24(36)23-17(14-33(41)13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,26)39)19(34)11-20-28(30,4)10-9-22(35)32(20,40)43-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29+,30+,31-,32-,33?/m0/s1

InChI Key

JYOCVRFBDZBIEP-LVIKHUDKSA-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	-0.5	ChemAxon
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	3.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	152.98 m³·mol⁻¹	ChemAxon
Polarizability	65.52 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Wang XT, Tan BY, Wu XR, Zhao Y, Wang ZJ, Wang CB, Zhao YL, Luo XD: Steroidal alkaloids from the rhizomes of Veratrum stenophyllum with anti-inflammatory potential. Fitoterapia. 2025 Jun 22;185:106694. doi: 10.1016/j.fitote.2025.106694. [PubMed:40555354 ]
DOI: 10.1016/j.fitote.2025.106694

Showing NP-Card for 15-(2-methylbutyroyl) germine-β-N-oxide (NP0351277)

MOL for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

3D MOL for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

3D SDF for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

3D-SDF for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

PDB for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

3D PDB for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

SMILES for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

INCHI for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

Structure for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)

3D Structure for NP0351277 (15-(2-methylbutyroyl) germine-β-N-oxide)