NP-MRD: Showing NP-Card for semiantarmycin B (NP0351197)

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Record Information

Version

2.0

Created at

2025-06-28 14:45:15 UTC

Updated at

2025-08-01 01:01:54 UTC

NP-MRD ID

NP0351197

Natural Product DOI

https://doi.org/10.57994/4187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

semiantarmycin B

Description

Based on a literature review very few articles have been published on semiantarmycin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022307552D          

 47 50  0  0  1  0            999 V2000
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0298   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -2.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   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
  3  5  1  1  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 15 14  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
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  6  0  0  0
  6 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30  4  1  6  0  0  0
 30 31  1  0  0  0  0
 32 30  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 31  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 47  1  6  0  0  0
M  END


  Mrv2104 01022307552D          

 47 50  0  0  1  0            999 V2000
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0298   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -2.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   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
  3  5  1  1  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 15 14  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
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  6  0  0  0
  6 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30  4  1  6  0  0  0
 30 31  1  0  0  0  0
 32 30  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 31  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0351197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](\C=C\C=C\C(O)=O)[C@@H]1O[C@]2(C[C@@H](O[C@H]3C[C@](C)(N)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C)O3)[C@H](C)[C@@H](C)O2)[C@@H](C)[C@H](O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H55NO13/c1-15(10-8-9-11-23(36)37)29-17(3)25(38)18(4)33(47-29)12-21(16(2)19(5)46-33)43-24-13-32(7,34)30(20(6)42-24)45-31-28(41)27(40)26(39)22(14-35)44-31/h8-11,15-22,24-31,35,38-41H,12-14,34H2,1-7H3,(H,36,37)/b10-8+,11-9+/t15-,16+,17-,18-,19+,20-,21+,22+,24-,25+,26+,27-,28+,29-,30+,31-,32-,33+/m0/s1

> <INCHI_KEY>
XLZKSFJLQPNOSU-IRQJEJEXSA-N

> <FORMULA>
C33H55NO13

> <MOLECULAR_WEIGHT>
673.797

> <EXACT_MASS>
673.367340835

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.84256208233276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6S)-6-[(2S,3S,4R,5S,6R,8R,9R,10R)-10-{[(2R,4S,5S,6S)-4-amino-4,6-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoic acid

> <JCHEM_LOGP>
-0.842330942331864

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.208752990964348

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.743455649957113

> <JCHEM_PKA_STRONGEST_BASIC>
9.537729381973717

> <JCHEM_POLAR_SURFACE_AREA>
219.85

> <JCHEM_REFRACTIVITY>
167.1590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6S)-6-[(2S,3S,4R,5S,6R,8R,9R,10R)-10-{[(2R,4S,5S,6S)-4-amino-4,6-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.789  -4.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.366   3.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.826   3.437   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.516  -0.564   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -5.503  -3.758   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.954   6.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.954   8.772   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.184  10.106   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.644  10.106   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.954  11.439   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   30                                                       
CONECT    5    3                                                            
CONECT    6    2    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   28                                             
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   14                                                       
CONECT   25   12   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    8                                                       
CONECT   28   10                                                            
CONECT   29    6   30                                                       
CONECT   30   29    4   31   32                                             
CONECT   31   30   38                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₅NO₁₃

Average Mass

673.7970 Da

Monoisotopic Mass

673.36734 Da

IUPAC Name

(2E,4E,6S)-6-[(2S,3S,4R,5S,6R,8R,9R,10R)-10-{[(2R,4S,5S,6S)-4-amino-4,6-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](\C=C\C=C\C(O)=O)[C@@H]1O[C@]2(C[C@@H](O[C@H]3C[C@](C)(N)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C)O3)[C@H](C)[C@@H](C)O2)[C@@H](C)[C@H](O)[C@@H]1C

InChI Identifier

InChI=1S/C33H55NO13/c1-15(10-8-9-11-23(36)37)29-17(3)25(38)18(4)33(47-29)12-21(16(2)19(5)46-33)43-24-13-32(7,34)30(20(6)42-24)45-31-28(41)27(40)26(39)22(14-35)44-31/h8-11,15-22,24-31,35,38-41H,12-14,34H2,1-7H3,(H,36,37)/b10-8+,11-9+/t15-,16+,17-,18-,19+,20-,21+,22+,24-,25+,26+,27-,28+,29-,30+,31-,32-,33+/m0/s1

InChI Key

XLZKSFJLQPNOSU-IRQJEJEXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	1015574400@qq.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 175.0, CD₃OD, simulated)	ZZB1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Pseudonocardia antarctica		Not Available
Pseudonocardia antarctica SCSIO 07407		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	-0.84	ChemAxon
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.85 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.16 m³·mol⁻¹	ChemAxon
Polarizability	70.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

Showing NP-Card for semiantarmycin B (NP0351197)

MOL for NP0351197 (semiantarmycin B)

3D MOL for NP0351197 (semiantarmycin B)

3D SDF for NP0351197 (semiantarmycin B)

3D-SDF for NP0351197 (semiantarmycin B)

PDB for NP0351197 (semiantarmycin B)

3D PDB for NP0351197 (semiantarmycin B)

SMILES for NP0351197 (semiantarmycin B)

INCHI for NP0351197 (semiantarmycin B)

Structure for NP0351197 (semiantarmycin B)

3D Structure for NP0351197 (semiantarmycin B)