Np mrd loader

Showing NP-Card for Alternaroside A (NP0008675)

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Record Information
Version2.0
Created at2020-12-09 06:12:45 UTC
Updated at2021-07-15 17:01:05 UTC
NP-MRD IDNP0008675
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlternaroside A
Provided ByNPAtlasNPAtlas Logo
DescriptionALTERNAROSIDE A belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Alternaroside A is found in Alternaria. Based on a literature review very few articles have been published on ALTERNAROSIDE A.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008675 (Alternaroside A)


  Mrv1652307012119573D          

131131  0  0  0  0            999 V2000
   -4.6627    2.4097    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    2.8386    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796    4.1863    1.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8950    4.2526    0.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5724    5.6780    0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3820    5.7546   -0.6295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3680    5.0064   -1.8836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2818    5.2449   -2.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2478    1.3855    2.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4769   -0.0800    2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8127   -2.2930    1.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2248   -6.9633    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -7.7749    3.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3587   -8.1895    1.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6978   -8.8637    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0008675 (Alternaroside A)

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   -4.6627    2.4097    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    2.8386    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796    4.1863    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    4.2526    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    5.6780    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    5.7546   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008675 (Alternaroside A)


  Mrv1652307012119573D          

131131  0  0  0  0            999 V2000
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    2.8173   -2.6498    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.6818    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -2.4145    2.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7713   -2.3832    3.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -1.2046    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -0.1230    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    1.0838    1.7293 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0523    1.1899    0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9653    1.2490   -0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0645    2.4594   -0.5492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9574    2.3570   -1.5803 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4166    2.2752   -2.9907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2224    2.1910   -3.9193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3498    0.9936   -3.6299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1770    0.9197   -4.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6990   -0.2802   -4.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2628   -0.2357   -2.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1224   -1.4524   -2.6750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2778   -1.5627   -3.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2124   -0.3869   -3.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    1.4316    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801    3.0334    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    4.6962    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    4.8638    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    3.6446   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    3.7505    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    6.2082    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    6.1565   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    5.3470   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    6.8347   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    4.9468   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    3.9016   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    4.5745   -3.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    6.2772   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    4.1168   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    5.8809   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    6.3576   -4.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427    5.1144   -3.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    4.0606   -5.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    3.4372   -4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    4.8445   -5.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    1.8742    4.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    3.2429    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    1.6508    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.6376    3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.5656    3.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -0.3269    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -2.6179    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -2.5059    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -2.6917    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -4.9421    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -4.5199    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -5.0675    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -8.7328    3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -8.9385    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -7.3349    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -8.8207    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -6.6686    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -8.9465    3.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -6.8236    5.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -5.1678    6.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -4.2142    4.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -6.5804    4.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -2.8047    3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -3.3259    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -2.0024    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -1.2810    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -0.1171    3.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    1.1422    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    1.9894    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    0.3969    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    2.1449    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908    1.3227   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.3733   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    2.5116    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    3.4059   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    1.3926   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    3.2034   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    1.3474   -3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185    3.1475   -3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    2.1470   -4.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    3.1113   -3.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    0.0770   -3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    1.1304   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.8708   -4.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.7738   -5.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -1.1929   -4.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.2645   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8557   -2.4770   -3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1464    0.1634   -4.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501   -0.7493   -3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 54129  1  0  0  0  0
 54130  1  0  0  0  0
 54131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(=O)C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H77NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h24,26,29-30,34,36-41,43,45,47-51H,3-23,25,27-28,31-32H2,1-2H3,(H,44,52)/b29-26+,30-24+/t34-,36+,37+,38+,39+,40-,41+,43+/m0/s1

> <INCHI_KEY>
MFDPZDJWPLVIDT-GOHCNHTRSA-N

> <FORMULA>
C43H77NO10

> <MOLECULAR_WEIGHT>
768.086

> <EXACT_MASS>
767.554747683

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
87.6652459697316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-9-methylidene-8-oxo-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-3-enamide

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
8.178666634666671

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.53571258131084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.98054473767969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
214.86510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-9-methylidene-8-oxo-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-3-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008675 (Alternaroside A)

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   -4.6627    2.4097    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    2.8386    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796    4.1863    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    4.2526    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    5.6780    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    5.7546   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    5.0064   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    5.2449   -2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    5.0786   -2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    5.3109   -4.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    4.3223   -5.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    1.9379    2.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3568    2.1873    3.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008675 (Alternaroside A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.663   2.410   1.613  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.469   2.839   2.010  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080   4.186   1.581  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.895   4.253   0.668  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.572   5.678   0.256  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.382   5.755  -0.630  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.368   5.006  -1.884  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.282   5.245  -2.993  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.738   5.079  -2.812  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.476   5.311  -4.151  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.997   4.322  -5.181  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.687   1.938   2.835  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.173   0.780   3.134  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.357   2.187   3.399  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.248   1.385   2.755  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.477  -0.080   2.880  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.584  -0.827   1.789  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.813  -2.293   1.788  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.962  -2.594   1.022  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.372  -3.078   1.279  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.029  -4.521   1.055  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.139  -5.313   2.127  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.904  -5.573   2.959  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.225  -6.963   2.905  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.142  -7.775   3.082  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.359  -8.190   1.699  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.698  -8.864   1.049  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.960  -7.166   3.898  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.615  -8.195   4.571  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.442  -6.202   4.939  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.489  -5.415   5.416  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.622  -5.293   4.418  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.814  -5.624   5.104  0.00  0.00           O+0
HETATM   34  N   UNK     0       1.578  -2.847   2.003  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.817  -2.650   1.321  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.828  -2.682   0.057  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.063  -2.414   2.088  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.771  -2.383   3.420  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.746  -1.205   1.556  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.040  -0.123   2.208  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.704   1.084   1.729  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.052   1.190   0.303  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.965   1.249  -0.690  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.064   2.459  -0.549  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.957   2.357  -1.580  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.417   2.275  -2.991  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.222   2.191  -3.919  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.350   0.994  -3.630  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.177   0.920  -4.586  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.699  -0.280  -4.281  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.263  -0.236  -2.886  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.122  -1.452  -2.675  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.278  -1.563  -3.623  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.212  -0.387  -3.532  0.00  0.00           C+0
HETATM   55  H   UNK     0      -5.003   1.432   1.895  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.280   3.033   1.016  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.919   4.696   1.030  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.934   4.864   2.480  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.151   3.645  -0.235  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.036   3.751   1.125  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.252   6.208   1.231  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.446   6.157  -0.142  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.491   5.347  -0.003  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.061   6.835  -0.772  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.707   4.947  -2.299  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.520   3.902  -1.583  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.996   4.574  -3.880  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.057   6.277  -3.420  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.059   4.117  -2.412  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.157   5.881  -2.171  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.326   6.358  -4.450  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.543   5.114  -3.945  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.765   4.061  -5.926  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.506   3.437  -4.727  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.173   4.845  -5.741  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.320   1.874   4.496  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.111   3.243   3.397  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.121   1.651   1.705  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.691   1.638   3.295  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.561  -0.566   3.841  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.497  -0.327   0.828  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.982  -2.618   2.847  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.730  -2.506   1.670  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.549  -2.692   0.205  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.819  -4.942   0.385  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.920  -4.520   0.463  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.842  -5.067   2.627  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.500  -8.733   3.564  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.198  -8.938   1.792  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.653  -7.335   1.091  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.616  -8.821   0.066  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.743  -6.669   3.252  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.738  -8.947   3.912  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.085  -6.824   5.810  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.238  -5.168   6.364  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.374  -4.214   4.595  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.993  -6.580   4.848  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.541  -2.805   3.059  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.713  -3.326   1.928  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.476  -2.002   3.998  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.046  -1.281   0.516  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.744  -0.117   3.278  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.684   1.142   2.303  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.161   1.989   2.101  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.779   0.397   0.031  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.657   2.145   0.188  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.391   1.323  -1.738  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.319   0.373  -0.714  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.578   2.512   0.435  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.618   3.406  -0.734  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.420   1.393  -1.354  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.249   3.203  -1.463  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.004   1.347  -3.189  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.019   3.147  -3.321  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.590   2.147  -4.989  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.597   3.111  -3.865  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.960   0.077  -3.674  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.927   1.130  -2.605  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.350   1.871  -4.542  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.540   0.774  -5.629  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.118  -1.193  -4.399  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.546  -0.265  -4.998  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.470  -0.227  -2.112  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.880   0.656  -2.703  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.546  -1.350  -1.639  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.549  -2.408  -2.715  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.856  -2.477  -3.334  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.926  -1.756  -4.661  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.869   0.252  -2.676  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.146   0.163  -4.495  0.00  0.00           H+0
HETATM  131  H   UNK     0      -5.250  -0.749  -3.402  0.00  0.00           H+0
CONECT    1    2   55   56                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   69   70                                             
CONECT   10    9   11   71   72                                             
CONECT   11   10   73   74   75                                             
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   76   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17   80                                                  
CONECT   17   16   18   81                                                  
CONECT   18   17   19   20   82                                             
CONECT   19   18   83                                                       
CONECT   20   18   21   34   84                                             
CONECT   21   20   22   85   86                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   32   87                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   28   88                                             
CONECT   26   25   27   89   90                                             
CONECT   27   26   91                                                       
CONECT   28   25   29   30   92                                             
CONECT   29   28   93                                                       
CONECT   30   28   31   32   94                                             
CONECT   31   30   95                                                       
CONECT   32   30   33   23   96                                             
CONECT   33   32   97                                                       
CONECT   34   20   35   98                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   99                                             
CONECT   38   37  100                                                       
CONECT   39   37   40  101                                                  
CONECT   40   39   41  102                                                  
CONECT   41   40   42  103  104                                             
CONECT   42   41   43  105  106                                             
CONECT   43   42   44  107  108                                             
CONECT   44   43   45  109  110                                             
CONECT   45   44   46  111  112                                             
CONECT   46   45   47  113  114                                             
CONECT   47   46   48  115  116                                             
CONECT   48   47   49  117  118                                             
CONECT   49   48   50  119  120                                             
CONECT   50   49   51  121  122                                             
CONECT   51   50   52  123  124                                             
CONECT   52   51   53  125  126                                             
CONECT   53   52   54  127  128                                             
CONECT   54   53  129  130  131                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   23                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   52                                                            
CONECT  127   53                                                            
CONECT  128   53                                                            
CONECT  129   54                                                            
CONECT  130   54                                                            
CONECT  131   54                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  262    0
END
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3D PDB for NP0008675 (Alternaroside A)

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SMILES for NP0008675 (Alternaroside A)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(=O)C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0008675 (Alternaroside A)
InChI=1S/C43H77NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h24,26,29-30,34,36-41,43,45,47-51H,3-23,25,27-28,31-32H2,1-2H3,(H,44,52)/b29-26+,30-24+/t34-,36+,37+,38+,39+,40-,41+,43+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,3E)-2-Hydroxy-N-[(2S,3R,4E)-3-hydroxy-9-methylidene-8-oxo-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-3-enimidateGenerator
Chemical FormulaC43H77NO10
Average Mass768.0860 Da
Monoisotopic Mass767.55475 Da
IUPAC Name(2R,3E)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-9-methylidene-8-oxo-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-3-enamide
Traditional Name(2R,3E)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-9-methylidene-8-oxo-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-3-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCC(=O)C(=C)CCCCCCCCC
InChI Identifier
InChI=1S/C43H77NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h24,26,29-30,34,36-41,43,45,47-51H,3-23,25,27-28,31-32H2,1-2H3,(H,44,52)/b29-26+,30-24+/t34-,36+,37+,38+,39+,40-,41+,43+/m0/s1
InChI KeyMFDPZDJWPLVIDT-GOHCNHTRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
AlternariaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassGlycosphingolipids  
Direct ParentGlycosyl-N-acylsphingosines  
Alternative Parents
Substituents
  • Glycosyl-n-acylsphingosine
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • N-acyl-amine
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Fatty acyl
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Ketone
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aldehyde
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.33ALOGPS
logP8.18ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.98ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.01 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity214.87 m³·mol⁻¹ChemAxon
Polarizability87.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA015479  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24656878  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44478418  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References