NP-MRD: Showing NP-Card for Diaphorin (NP0011924)

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Record Information

Version

2.0

Created at

2021-01-05 21:27:44 UTC

Updated at

2021-07-15 17:10:21 UTC

NP-MRD ID

NP0011924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diaphorin

Provided By

NPAtlas

Description

Diaphorin is found in Unknown armatura. Diaphorin was first documented in 2013 (PMID: 23850282). Based on a literature review a small amount of articles have been published on Diaphorin (PMID: 33022020) (PMID: 32797185) (PMID: 31442480) (PMID: 31181122).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117003D          

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  Mrv1652306242117003D          

 71 72  0  0  0  0            999 V2000
   -6.8616    0.1077   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    0.2777   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -0.8455   -0.7779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5543   -0.3650   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7354    0.0661   -1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.7712   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -1.4819    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6210   -2.5888   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.0006    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.0104    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.6709    0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -1.1765    1.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4272   -2.1433    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -0.6792    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1898   -1.7449   -0.5775 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5770   -2.2863   -0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9268   -2.8667   -1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -1.2859   -0.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4487   -1.9178    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -1.0884   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.0045    0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9766    1.0754   -0.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4316    2.3643   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3685    3.3200   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    2.9196    1.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7462    4.1131    1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.2255    1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.7252    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    1.7965   -0.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8287    3.1225    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    1.5812   -0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1711    1.3996    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446    0.9276   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   -0.8051   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529   -1.4282    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -1.5032   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -1.0862   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.5631   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.1168   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -1.8173    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -3.4429    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -2.4849    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -0.3090    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.0381    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.1545   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.5998   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.3972   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -3.1664    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -2.2808   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.9782    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -1.7791    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -1.3831    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -2.1016   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -0.4362   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -0.7494   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    0.3905    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.7216   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.2093   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.1863    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    3.4674   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    2.2467    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    3.1509    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    4.7904    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671    1.6981   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    2.9359    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    3.6182    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    3.8021   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    2.4138   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1421    0.8960    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657    2.3733    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    0.7688    1.6046 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  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31  2  1  0  0  0  0
 27 14  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  1  0  0  0
  8 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  1  0  0  0
 13 44  1  0  0  0  0
 14 45  1  6  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  1  0  0  0
 17 49  1  0  0  0  0
 19 50  1  0  0  0  0
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 21 56  1  1  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  1  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 29 64  1  6  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  6  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])N([H])C(=O)[C@]([H])(O[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H39NO9/c1-11-9-22(30-6,32-13(3)12(11)2)18(27)20(29)23-19(28)15-8-16(26)21(4,5)17(31-15)7-14(25)10-24/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29)/t12-,13-,14+,15+,16-,17-,18+,19+,22-/m1/s1

> <INCHI_KEY>
VAHWJODAAILOLJ-NNSRPOQJSA-N

> <FORMULA>
C22H39NO9

> <MOLECULAR_WEIGHT>
461.552

> <EXACT_MASS>
461.26248184

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.37866963001404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](hydroxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-0.8654919850000007

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.001166805674325

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.112920011877103

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937712668261442

> <JCHEM_POLAR_SURFACE_AREA>
157.94

> <JCHEM_REFRACTIVITY>
114.22879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](hydroxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
   -6.8616    0.1077   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    0.2777   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -0.8455   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.3650   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7354    0.0661   -1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.7712   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -1.4819    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6210   -2.5888   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.0006    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.0104    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.6709    0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -1.1765    1.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4272   -2.1433    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -0.6792    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1898   -1.7449   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -2.2863   -0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9268   -2.8667   -1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -1.2859   -0.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4487   -1.9178    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -1.0884   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.0045    0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9766    1.0754   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    2.3643   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3685    3.3200   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    2.9196    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    4.1131    1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.2255    1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.7252    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    1.7965   -0.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8287    3.1225    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    1.5812   -0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1711    1.3996    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446    0.9276   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   -0.8051   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529   -1.4282    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -1.5032   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -1.0862   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.5631   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.1168   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -1.8173    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -3.4429    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -2.4849    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -0.3090    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.0381    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.1545   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.5998   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.3972   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -3.1664    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -2.2808   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.9782    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -1.7791    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -1.3831    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -2.1016   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -0.4362   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -0.7494   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    0.3905    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.7216   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.2093   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.1863    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    3.4674   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    2.2467    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    3.1509    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    4.7904    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671    1.6981   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    2.9359    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    3.6182    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    3.8021   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1716    2.4138   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1421    0.8960    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657    2.3733    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    0.7688    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
  4 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 27 14  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
 11 42  1  0
 12 43  1  1
 13 44  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 16 48  1  1
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 22 58  1  0
 23 59  1  1
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 29 64  1  6
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  6
 32 69  1  0
 32 70  1  0
 32 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.862   0.108  -1.884  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.856   0.278  -1.034  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.916  -0.846  -0.778  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.554  -0.365  -0.345  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.735   0.066  -1.335  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.421  -0.771  -2.357  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.904  -1.482   0.433  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.621  -2.589  -0.349  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.634  -1.001   1.050  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.698  -0.010   1.793  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.395  -1.671   0.783  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.793  -1.177   1.395  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.427  -2.143   2.173  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.837  -0.679   0.401  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.190  -1.745  -0.578  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.577  -2.286  -0.413  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.927  -2.867  -1.652  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.618  -1.286  -0.054  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.449  -1.918   1.077  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.599  -1.088  -1.192  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.071  -0.005   0.468  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.977   1.075  -0.584  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.432   2.364  -0.015  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.369   3.320  -1.042  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.334   2.920   1.068  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.746   4.113   1.501  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.905  -0.226   1.145  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.688   0.725   0.553  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.167   1.797  -0.239  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.829   3.123   0.401  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.667   1.581  -0.339  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.171   1.400   1.093  0.00  0.00           C+0
HETATM   33  H   UNK     0      -7.545   0.928  -2.068  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.049  -0.805  -2.413  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.353  -1.428   0.077  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.904  -1.503  -1.640  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.353  -1.086  -2.875  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.697  -1.563  -2.170  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.912  -0.117  -3.143  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.545  -1.817   1.287  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.673  -3.443   0.172  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.395  -2.485   0.165  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.582  -0.309   2.054  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.048  -3.038   2.044  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.381   0.155  -0.153  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.497  -2.600  -0.456  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.059  -1.397  -1.637  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.539  -3.166   0.294  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.671  -2.281  -2.405  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.560  -2.978   0.825  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.932  -1.779   2.051  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.418  -1.383   1.071  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.037  -2.102  -1.411  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.404  -0.436  -0.832  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.119  -0.749  -2.124  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.800   0.391   1.240  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.199   0.722  -1.324  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.894   1.209  -1.152  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.439   2.186   0.424  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.327   3.467  -1.321  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.347   2.247   1.954  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.343   3.151   0.685  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.427   4.790   1.717  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.767   1.698  -1.270  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.008   2.936   1.145  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.686   3.618   0.865  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.396   3.802  -0.362  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.172   2.414  -0.856  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.142   0.896   1.115  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.166   2.373   1.639  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.397   0.769   1.605  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5    7   28                                             
CONECT    5    4    6                                                       
CONECT    6    5   37   38   39                                             
CONECT    7    4    8    9   40                                             
CONECT    8    7   41                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   42                                                  
CONECT   12   11   13   14   43                                             
CONECT   13   12   44                                                       
CONECT   14   12   15   27   45                                             
CONECT   15   14   16   46   47                                             
CONECT   16   15   17   18   48                                             
CONECT   17   16   49                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18   50   51   52                                             
CONECT   20   18   53   54   55                                             
CONECT   21   18   22   27   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   25   59                                             
CONECT   24   23   60                                                       
CONECT   25   23   26   61   62                                             
CONECT   26   25   63                                                       
CONECT   27   21   14                                                       
CONECT   28    4   29                                                       
CONECT   29   28   30   31   64                                             
CONECT   30   29   65   66   67                                             
CONECT   31   29   32    2   68                                             
CONECT   32   31   69   70   71                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

RDKit          3D

71 72  0  0  0  0  0  0  0  0999 V2000
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   -5.8555    0.2777   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -0.8455   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.3650   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4206   -0.7712   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -1.4819    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6210   -2.5888   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.0006    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.0104    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.6709    0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -1.1765    1.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4272   -2.1433    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -0.6792    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1898   -1.7449   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -2.2863   -0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6179   -1.2859   -0.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5994   -1.0884   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.0045    0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9766    1.0754   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    2.3643   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7462    4.1131    1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.2255    1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6673    1.5812   -0.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1711    1.3996    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446    0.9276   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   -0.8051   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529   -1.4282    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3531   -1.0862   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.5631   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.1168   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -1.8173    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -3.4429    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -2.4849    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -0.3090    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.0381    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.1545   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.5998   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.3972   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6713   -2.2808   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8940    1.2093   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3271    3.4674   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    2.2467    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    3.1509    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    4.7904    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671    1.6981   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3974    0.7688    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-Dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](hydroxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethanimidate	Generator

Chemical Formula

C₂₂H₃₉NO₉

Average Mass

461.5520 Da

Monoisotopic Mass

461.26248 Da

IUPAC Name

(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](hydroxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

Traditional Name

(2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](hydroxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@@H](O)C(=O)N[C@@H](O)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O1

InChI Identifier

InChI=1S/C22H39NO9/c1-11-9-22(30-6,32-13(3)12(11)2)18(27)20(29)23-19(28)15-8-16(26)21(4,5)17(31-15)7-14(25)10-24/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29)/t12-,13-,14+,15+,16-,17-,18+,19+,22-/m1/s1

InChI Key

VAHWJODAAILOLJ-NNSRPOQJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Unknown armatura	NPAtlas	23850282

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	-0.93	ALOGPS
logP	-0.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.94 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.23 m³·mol⁻¹	ChemAxon
Polarizability	48.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028547

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

132934247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakabachi A, Ueoka R, Oshima K, Teta R, Mangoni A, Gurgui M, Oldham NJ, van Echten-Deckert G, Okamura K, Yamamoto K, Inoue H, Ohkuma M, Hongoh Y, Miyagishima SY, Hattori M, Piel J, Fukatsu T: Defensive bacteriome symbiont with a drastically reduced genome. Curr Biol. 2013 Aug 5;23(15):1478-84. doi: 10.1016/j.cub.2013.06.027. Epub 2013 Jul 11. [PubMed:23850282 ]
Coates LC, Mahoney J, Ramsey JS, Warwick E, Johnson R, MacCoss MJ, Krasnoff SB, Howe KJ, Moulton K, Saha S, Mueller LA, Hall DG, Shatters RG, Heck ML, Slupsky CM: Development on Citrus medica infected with 'Candidatus Liberibacter asiaticus' has sex-specific and -nonspecific impacts on adult Diaphorina citri and its endosymbionts. PLoS One. 2020 Oct 6;15(10):e0239771. doi: 10.1371/journal.pone.0239771. eCollection 2020. [PubMed:33022020 ]
Nakabachi A, Piel J, Malenovsky I, Hirose Y: Comparative Genomics Underlines Multiple Roles of Profftella, an Obligate Symbiont of Psyllids: Providing Toxins, Vitamins, and Carotenoids. Genome Biol Evol. 2020 Nov 3;12(11):1975-1987. doi: 10.1093/gbe/evaa175. [PubMed:32797185 ]
Nakabachi A, Fujikami M: Concentration and distribution of diaphorin, and expression of diaphorin synthesis genes during Asian citrus psyllid development. J Insect Physiol. 2019 Oct;118:103931. doi: 10.1016/j.jinsphys.2019.103931. Epub 2019 Aug 20. [PubMed:31442480 ]
Nakabachi A, Okamura K: Diaphorin, a polyketide produced by a bacterial symbiont of the Asian citrus psyllid, kills various human cancer cells. PLoS One. 2019 Jun 10;14(6):e0218190. doi: 10.1371/journal.pone.0218190. eCollection 2019. [PubMed:31181122 ]

Showing NP-Card for Diaphorin (NP0011924)

MOL for NP0011924 (Diaphorin)

3D MOL for NP0011924 (Diaphorin)

3D SDF for NP0011924 (Diaphorin)

3D-SDF for NP0011924 (Diaphorin)

PDB for NP0011924 (Diaphorin)

3D PDB for NP0011924 (Diaphorin)

SMILES for NP0011924 (Diaphorin)

INCHI for NP0011924 (Diaphorin)

Structure for NP0011924 (Diaphorin)

3D Structure for NP0011924 (Diaphorin)