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Showing metabocard for NADP+ (HMDB0304435)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:45:29 UTC
Update Date2021-09-24 09:45:29 UTC
HMDB IDHMDB0304435
Secondary Accession NumbersNone
Metabolite Identification
Common NameNADP+
DescriptionNadp+, also known as nicotinamide adenine dinucleotide phosphate or nadp, is a member of the class of compounds known as (5'->5')-dinucleotides (5'->5')-dinucleotides are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Nadp+ is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Nadp+ can be found in a number of food items such as small-leaf linden, redcurrant, root vegetables, and fenugreek, which makes nadp+ a potential biomarker for the consumption of these food products. Nadp+ can be found primarily in blood, as well as throughout all human tissues. Nadp+ exists in all eukaryotes, ranging from yeast to humans. In humans, nadp+ is involved in several metabolic pathways, some of which include folate malabsorption, hereditary, carprofen action pathway, valdecoxib action pathway, and glutathione metabolism. Nadp+ is also involved in several metabolic disorders, some of which include monoamine oxidase-a deficiency (MAO-A), apparent mineralocorticoid excess syndrome, hyperprolinemia type I, and hyperphenylalaninemia due to dhpr-deficiency. Moreover, nadp+ is found to be associated with pellagra. Nicotinamide adenine dinucleotide phosphate, abbreviated NADP+ or, in older notation, TPN (triphosphopyridine nucleotide), is a cofactor used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304435 (NADP+)


  Mrv1652305271900232D          

 48 52  0  0  1  0            999 V2000
   14.9465  -13.3520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3088   -9.0453    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   11.8914   -8.8634    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.3063  -10.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -8.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125  -12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -9.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1304   -9.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8087   -9.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8089   -8.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1643   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -11.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -8.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 43 48  1  0  0  0  0
 45 46  2  0  0  0  0
M  CHG  1  22   1
M  END
Download

3D MOL for HMDB0304435 (NADP+)

HMDB0304435
     RDKit          3D
NADP+
 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5493    0.6993   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -0.6804   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339   -1.5222   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -1.1118   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.4508    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.8041    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.8437    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.5430    0.2949 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6081    0.4058    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5395    0.9958    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0898    0.6349    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.7793    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6511    0.1223    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7428    1.3592    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4859    0.0732    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1228    0.8525   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 44 73  1  6
 45 74  1  0
 46 75  1  6
 47 76  1  0
 48 77  1  0
M  CHG  1   8   1
M  END
Download

3D SDF for HMDB0304435 (NADP+)


  Mrv1652305271900232D          

 48 52  0  0  1  0            999 V2000
   14.9465  -13.3520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3088   -9.0453    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   11.8914   -8.8634    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.3063  -10.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -8.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125  -12.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9649   -9.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720  -10.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1304   -9.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6527   -8.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3463  -12.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468  -13.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3806  -13.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087   -9.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -8.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8089   -8.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -9.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -11.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -8.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.8096  -11.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8104   -9.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010   -9.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -6.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2757  -11.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4971  -11.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7758  -11.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5160  -10.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5231   -9.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -9.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7130   -8.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3826   -9.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8599  -10.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -8.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0004  -10.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0311  -11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7907  -10.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3910  -10.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584   -8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4107   -9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  6  0  0  0
  3 19  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  8 36  1  0  0  0  0
 32  9  1  1  0  0  0
 33 10  1  1  0  0  0
 11 37  1  0  0  0  0
 20 48  2  0  0  0  0
 30 21  1  1  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 35 22  1  6  0  0  0
 22 41  1  0  0  0  0
 22 42  2  0  0  0  0
 23 39  2  0  0  0  0
 23 40  1  0  0  0  0
 24 38  2  0  0  0  0
 24 47  1  0  0  0  0
 25 44  1  0  0  0  0
 25 47  2  0  0  0  0
 26 44  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  6  0  0  0
 38 40  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 48  1  0  0  0  0
 45 46  2  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
HMDB0304435

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
XJLXINKUBYWONI-NNYOXOHSSA-O

> <FORMULA>
C21H29N7O17P3

> <MOLECULAR_WEIGHT>
744.4129

> <EXACT_MASS>
744.083277073

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.89042519187588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-10.400339179050357

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8806057939297047

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6557887325664358

> <JCHEM_PKA_STRONGEST_BASIC>
4.002014556353763

> <JCHEM_POLAR_SURFACE_AREA>
364.7899999999999

> <JCHEM_REFRACTIVITY>
152.86979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304435 (NADP+)

HMDB0304435
     RDKit          3D
NADP+
 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5493    0.6993   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -0.6804   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2339   -1.5222   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -1.1118   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.4508    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.8041    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.8437    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.5430    0.2949 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6081    0.4058    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3577   -0.1576    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.9958    0.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0898    0.6349    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.7793    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.4017    0.1463 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.2763    0.5431    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    2.8661    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.6710   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4303   -1.0629   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.1439   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2768    0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5495    0.6400    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.1223    1.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8791    0.8206    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    1.5401    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6995    2.0496    1.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6558    1.6617   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5002    1.9055   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6713    2.6847   -1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    1.3464   -2.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313    0.6022   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    0.3630   -1.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    0.8912   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.3099    0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3884   -2.0946    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -2.9389    0.8208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1746   -3.9382    1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -1.9512    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400   -3.7814   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.6568    0.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8830   -2.4319    1.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.7930   -0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9021    3.1637   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    1.4237   -0.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3685    2.5068   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -0.2103   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7428    1.3592    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    1.0567   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -3.1877    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   -3.8654    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.1772    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.9369    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5555    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.1190   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.0125    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    3.3804    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.0492    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8832   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.3091   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4859    0.0732    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199    1.7033    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5681    2.3124   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    3.6260   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712    0.1628   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -1.4101   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506   -1.6317    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -4.0323   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -2.1030   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -1.8927    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.4044   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    3.4180    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    1.0240   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    2.5398    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.8525   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 17  1  6
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 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 29 30  2  0
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 36 42  1  0
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 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  8 48  2  0
 48  4  1  0
 46  9  1  0
 42 23  1  0
 35 26  1  0
 35 29  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  1
 11 55  1  1
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
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 27 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 36 68  1  6
 40 69  1  0
 41 70  1  0
 42 71  1  6
 43 72  1  0
 44 73  1  6
 45 74  1  0
 46 75  1  6
 47 76  1  0
 48 77  1  0
M  CHG  1   8   1
M  END
Download

PDB for HMDB0304435 (NADP+)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  P   UNK     0      27.900 -24.924   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      24.843 -16.885   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      22.197 -16.545   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      28.572 -19.837   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.815 -15.999   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.957 -23.803   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.795 -22.695   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.068 -17.818   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      18.780 -19.466   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.441 -19.739   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.777 -17.139   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.618 -15.951   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.780 -23.867   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.021 -25.980   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      26.844 -26.044   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      23.910 -18.109   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.603 -15.124   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.777 -15.660   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      22.791 -17.966   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.240 -11.908   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      30.858 -20.952   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      14.077 -16.379   0.000  0.00  0.00           N+1
HETATM   23  N   UNK     0      33.245 -21.668   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      31.379 -18.187   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      33.975 -17.573   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      35.805 -19.514   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      12.659 -11.236   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      28.515 -22.328   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.061 -21.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.448 -21.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.097 -20.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.776 -18.298   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.241 -18.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.131 -16.799   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.648 -17.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.872 -19.346   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.552 -16.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.734 -19.686   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.791 -22.177   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.209 -20.128   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.465 -14.889   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.593 -16.788   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.368 -13.808   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.330 -19.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.496 -15.707   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.883 -14.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.500 -17.131   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.755 -12.317   0.000  0.00  0.00           C+0
CONECT    1    6   13   14   15                                             
CONECT    2    8   12   16   18                                             
CONECT    3   11   12   17   19                                             
CONECT    4   30   31                                                       
CONECT    5   34   35                                                       
CONECT    6    1   28                                                       
CONECT    7   29                                                            
CONECT    8    2   36                                                       
CONECT    9   32                                                            
CONECT   10   33                                                            
CONECT   11    3   37                                                       
CONECT   12    2    3                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20   48                                                            
CONECT   21   30   38   39                                                  
CONECT   22   35   41   42                                                  
CONECT   23   39   40                                                       
CONECT   24   38   47                                                       
CONECT   25   44   47                                                       
CONECT   26   44                                                            
CONECT   27   48                                                            
CONECT   28    6   29   30                                                  
CONECT   29    7   28   31                                                  
CONECT   30    4   21   28                                                  
CONECT   31    4   29   36                                                  
CONECT   32    9   33   34                                                  
CONECT   33   10   32   35                                                  
CONECT   34    5   32   37                                                  
CONECT   35    5   22   33                                                  
CONECT   36    8   31                                                       
CONECT   37   11   34                                                       
CONECT   38   21   24   40                                                  
CONECT   39   21   23                                                       
CONECT   40   23   38   44                                                  
CONECT   41   22   43                                                       
CONECT   42   22   45                                                       
CONECT   43   41   46   48                                                  
CONECT   44   25   26   40                                                  
CONECT   45   42   46                                                       
CONECT   46   43   45                                                       
CONECT   47   24   25                                                       
CONECT   48   20   27   43                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END
Download

3D PDB for HMDB0304435 (NADP+)

COMPND    HMDB0304435
HETATM    1  N1  UNL     1      11.549   0.699  -0.646  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.304  -0.680  -0.438  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.234  -1.522  -0.535  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.959  -1.112  -0.110  1.00  0.00           C  
HETATM    5  C3  UNL     1       9.649  -2.451   0.109  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.355  -2.804   0.418  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.371  -1.844   0.510  1.00  0.00           C  
HETATM    8  N2  UNL     1       7.680  -0.543   0.295  1.00  0.00           N1+
HETATM    9  C6  UNL     1       6.608   0.406   0.406  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.358  -0.158   0.367  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.540   0.996   0.420  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.090   0.635   0.263  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.335   1.779   0.320  1.00  0.00           O  
HETATM   14  P1  UNL     1       0.687   1.402   0.146  1.00  0.00           P  
HETATM   15  O4  UNL     1       0.276   0.543   1.312  1.00  0.00           O  
HETATM   16  O5  UNL     1      -0.192   2.866   0.205  1.00  0.00           O  
HETATM   17  O6  UNL     1       0.355   0.671  -1.324  1.00  0.00           O  
HETATM   18  P2  UNL     1      -0.214  -0.895  -1.183  1.00  0.00           P  
HETATM   19  O7  UNL     1      -0.758  -1.352  -2.510  1.00  0.00           O  
HETATM   20  O8  UNL     1       1.066  -1.914  -0.740  1.00  0.00           O  
HETATM   21  O9  UNL     1      -1.430  -1.063  -0.036  1.00  0.00           O  
HETATM   22  C9  UNL     1      -2.459  -0.144  -0.261  1.00  0.00           C  
HETATM   23  C10 UNL     1      -3.555  -0.277   0.751  1.00  0.00           C  
HETATM   24  O10 UNL     1      -4.550   0.640   0.503  1.00  0.00           O  
HETATM   25  C11 UNL     1      -5.651   0.122   1.138  1.00  0.00           C  
HETATM   26  N3  UNL     1      -6.879   0.821   0.816  1.00  0.00           N  
HETATM   27  C12 UNL     1      -7.626   1.540   1.673  1.00  0.00           C  
HETATM   28  N4  UNL     1      -8.700   2.050   1.034  1.00  0.00           N  
HETATM   29  C13 UNL     1      -8.656   1.662  -0.250  1.00  0.00           C  
HETATM   30  C14 UNL     1      -9.500   1.906  -1.313  1.00  0.00           C  
HETATM   31  N5  UNL     1     -10.671   2.685  -1.215  1.00  0.00           N  
HETATM   32  N6  UNL     1      -9.148   1.346  -2.500  1.00  0.00           N  
HETATM   33  C15 UNL     1      -8.031   0.602  -2.599  1.00  0.00           C  
HETATM   34  N7  UNL     1      -7.206   0.363  -1.564  1.00  0.00           N  
HETATM   35  C16 UNL     1      -7.507   0.891  -0.369  1.00  0.00           C  
HETATM   36  C17 UNL     1      -5.679  -1.310   0.632  1.00  0.00           C  
HETATM   37  O11 UNL     1      -6.388  -2.095   1.539  1.00  0.00           O  
HETATM   38  P3  UNL     1      -7.640  -2.939   0.821  1.00  0.00           P  
HETATM   39  O12 UNL     1      -8.175  -3.938   1.838  1.00  0.00           O  
HETATM   40  O13 UNL     1      -8.937  -1.951   0.383  1.00  0.00           O  
HETATM   41  O14 UNL     1      -7.140  -3.781  -0.555  1.00  0.00           O  
HETATM   42  C18 UNL     1      -4.187  -1.657   0.671  1.00  0.00           C  
HETATM   43  O15 UNL     1      -3.883  -2.432   1.773  1.00  0.00           O  
HETATM   44  C19 UNL     1       5.090   1.793  -0.724  1.00  0.00           C  
HETATM   45  O16 UNL     1       4.902   3.164  -0.583  1.00  0.00           O  
HETATM   46  C20 UNL     1       6.568   1.424  -0.688  1.00  0.00           C  
HETATM   47  O17 UNL     1       7.368   2.507  -0.356  1.00  0.00           O  
HETATM   48  C21 UNL     1       8.935  -0.210  -0.003  1.00  0.00           C  
HETATM   49  H1  UNL     1      11.743   1.359   0.130  1.00  0.00           H  
HETATM   50  H2  UNL     1      11.533   1.057  -1.620  1.00  0.00           H  
HETATM   51  H3  UNL     1      10.452  -3.188   0.029  1.00  0.00           H  
HETATM   52  H4  UNL     1       8.159  -3.865   0.582  1.00  0.00           H  
HETATM   53  H5  UNL     1       6.376  -2.177   0.754  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.722   0.937   1.374  1.00  0.00           H  
HETATM   55  H7  UNL     1       4.706   1.556   1.348  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.917   0.119  -0.702  1.00  0.00           H  
HETATM   57  H9  UNL     1       2.811  -0.013   1.113  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.035   3.380   0.997  1.00  0.00           H  
HETATM   59  H11 UNL     1       1.100  -2.049   0.247  1.00  0.00           H  
HETATM   60  H12 UNL     1      -2.055   0.883  -0.192  1.00  0.00           H  
HETATM   61  H13 UNL     1      -2.838  -0.309  -1.294  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.112  -0.177   1.765  1.00  0.00           H  
HETATM   63  H15 UNL     1      -5.486   0.073   2.219  1.00  0.00           H  
HETATM   64  H16 UNL     1      -7.420   1.703   2.727  1.00  0.00           H  
HETATM   65  H17 UNL     1     -11.568   2.312  -1.563  1.00  0.00           H  
HETATM   66  H18 UNL     1     -10.632   3.626  -0.795  1.00  0.00           H  
HETATM   67  H19 UNL     1      -7.771   0.163  -3.572  1.00  0.00           H  
HETATM   68  H20 UNL     1      -6.094  -1.410  -0.371  1.00  0.00           H  
HETATM   69  H21 UNL     1      -9.351  -1.632   1.210  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.189  -4.032  -0.439  1.00  0.00           H  
HETATM   71  H23 UNL     1      -3.881  -2.103  -0.287  1.00  0.00           H  
HETATM   72  H24 UNL     1      -3.556  -1.893   2.540  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.597   1.404  -1.655  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.881   3.418   0.361  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.818   1.024  -1.684  1.00  0.00           H  
HETATM   76  H28 UNL     1       7.459   2.540   0.611  1.00  0.00           H  
HETATM   77  H29 UNL     1       9.123   0.853  -0.165  1.00  0.00           H  
CONECT    1    2   49   50
CONECT    2    3    3    4
CONECT    4    5    5   48
CONECT    5    6   51
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9   48   48
CONECT    9   10   46   54
CONECT   10   11
CONECT   11   12   44   55
CONECT   12   13   56   57
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   58
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   59
CONECT   21   22
CONECT   22   23   60   61
CONECT   23   24   42   62
CONECT   24   25
CONECT   25   26   36   63
CONECT   26   27   35
CONECT   27   28   28   64
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   65   66
CONECT   32   33   33
CONECT   33   34   67
CONECT   34   35   35
CONECT   36   37   42   68
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   69
CONECT   41   70
CONECT   42   43   71
CONECT   43   72
CONECT   44   45   46   73
CONECT   45   74
CONECT   46   47   75
CONECT   47   76
CONECT   48   77
END
Download

SMILES for HMDB0304435 (NADP+)

NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
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INCHI for HMDB0304435 (NADP+)

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-Nicotinamide adenine dinucleotide phosphateChEBI
NADP+ChEBI
Nicotinamide adenine dinucleotide phosphateChEBI
Oxidized nicotinamide-adenine dinucleotide phosphateChEBI
TPNChEBI
Triphosphopyridine nucleotideChEBI
beta-NADP+Kegg
b-Nicotinamide adenine dinucleotide phosphateGenerator
b-Nicotinamide adenine dinucleotide phosphoric acidGenerator
beta-Nicotinamide adenine dinucleotide phosphoric acidGenerator
Β-nicotinamide adenine dinucleotide phosphateGenerator
Β-nicotinamide adenine dinucleotide phosphoric acidGenerator
Nicotinamide adenine dinucleotide phosphoric acidGenerator
Oxidized nicotinamide-adenine dinucleotide phosphoric acidGenerator
b-NADP+Generator
Β-nadp+Generator
Coenzyme IIMeSH
Dinucleotide phosphate, nicotinamide-adenineMeSH
NADPHMeSH
Nicotinamide-adenine dinucleotide phosphateMeSH
Nucleotide, triphosphopyridineMeSH
Phosphate, nicotinamide-adenine dinucleotideMeSH
Adenine-nicotinamide dinucleotide phosphateHMDB
b-NADPHMDB
b-TPNHMDB
beta-NADPHMDB
beta-TPNHMDB
Codehydrase IIHMDB
Codehydrogenase IIHMDB
Cozymase IIHMDB
NAD phosphateHMDB
Chemical FormulaC21H29N7O17P3
Average Molecular Weight744.4129
Monoisotopic Molecular Weight744.083277073
IUPAC Name1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium
Traditional Name1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium
CAS Registry NumberNot Available
SMILES
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChI KeyXJLXINKUBYWONI-NNYOXOHSSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Fatty acid
  • Hydroxamic acid
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.78ALOGPS
logP-10ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.66ChemAxon
pKa (Strongest Basic)4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area364.79 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity152.87 m³·mol⁻¹ChemAxon
Polarizability60.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+239.3732859911
AllCCS[M+H-H2O]+239.07732859911
AllCCS[M+Na]+239.64932859911
AllCCS[M+NH4]+239.59432859911
AllCCS[M-H]-226.56332859911
AllCCS[M+Na-2H]-228.48932859911
AllCCS[M+HCOO]-230.72732859911
DeepCCS[M-2H]-257.00930932474
DeepCCS[M+Na]+231.00930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.554 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.34 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid600.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid218.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid42.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid364.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid341.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1142.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid606.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid75.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid635.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid184.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid324.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate848.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA516.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water665.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
NADP+,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O5816.7Semi standard non polar33892256
NADP+,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O5014.2Standard non polar33892256
NADP+,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O11343.1Standard polar33892256
NADP+,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O5796.0Semi standard non polar33892256
NADP+,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O4995.9Standard non polar33892256
NADP+,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O11300.2Standard polar33892256
NADP+,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C15799.5Semi standard non polar33892256
NADP+,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C15009.1Standard non polar33892256
NADP+,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C111303.1Standard polar33892256
NADP+,1TMS,isomer #4C[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O5875.3Semi standard non polar33892256
NADP+,1TMS,isomer #4C[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O5118.1Standard non polar33892256
NADP+,1TMS,isomer #4C[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O10969.8Standard polar33892256
NADP+,1TMS,isomer #5C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O5875.4Semi standard non polar33892256
NADP+,1TMS,isomer #5C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O5118.7Standard non polar33892256
NADP+,1TMS,isomer #5C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O10969.9Standard polar33892256
NADP+,1TMS,isomer #6C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C215921.1Semi standard non polar33892256
NADP+,1TMS,isomer #6C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C215111.8Standard non polar33892256
NADP+,1TMS,isomer #6C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C2110906.6Standard polar33892256
NADP+,1TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C15836.5Semi standard non polar33892256
NADP+,1TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C15139.2Standard non polar33892256
NADP+,1TMS,isomer #7C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C111018.3Standard polar33892256
NADP+,1TMS,isomer #8C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O5862.6Semi standard non polar33892256
NADP+,1TMS,isomer #8C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O5122.5Standard non polar33892256
NADP+,1TMS,isomer #8C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O11034.2Standard polar33892256
NADP+,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O5627.2Semi standard non polar33892256
NADP+,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O4842.6Standard non polar33892256
NADP+,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O10654.3Standard polar33892256
NADP+,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O5681.5Semi standard non polar33892256
NADP+,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O4893.4Standard non polar33892256
NADP+,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O10359.4Standard polar33892256
NADP+,2TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O5725.1Semi standard non polar33892256
NADP+,2TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O4896.0Standard non polar33892256
NADP+,2TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O10314.3Standard polar33892256
NADP+,2TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O5706.9Semi standard non polar33892256
NADP+,2TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O4951.4Standard non polar33892256
NADP+,2TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O10309.2Standard polar33892256
NADP+,2TMS,isomer #13C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C15692.5Semi standard non polar33892256
NADP+,2TMS,isomer #13C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C14959.0Standard non polar33892256
NADP+,2TMS,isomer #13C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O[Si](C)(C)C)[C@H]2O)=C110252.3Standard polar33892256
NADP+,2TMS,isomer #14C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C15680.3Semi standard non polar33892256
NADP+,2TMS,isomer #14C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C14908.9Standard non polar33892256
NADP+,2TMS,isomer #14C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C110362.9Standard polar33892256
NADP+,2TMS,isomer #15C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(N)=O)=C15679.6Semi standard non polar33892256
NADP+,2TMS,isomer #15C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(N)=O)=C14910.1Standard non polar33892256
NADP+,2TMS,isomer #15C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1[N+]1=CC=CC(C(N)=O)=C110362.9Standard polar33892256
NADP+,2TMS,isomer #16C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C15722.3Semi standard non polar33892256
NADP+,2TMS,isomer #16C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C14911.8Standard non polar33892256
NADP+,2TMS,isomer #16C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C110318.6Standard polar33892256
NADP+,2TMS,isomer #17C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O5712.6Semi standard non polar33892256
NADP+,2TMS,isomer #17C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O4971.0Standard non polar33892256
NADP+,2TMS,isomer #17C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O[Si](C)(C)C)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O10308.7Standard polar33892256
NADP+,2TMS,isomer #18C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C15697.4Semi standard non polar33892256
NADP+,2TMS,isomer #18C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C14981.5Standard non polar33892256
NADP+,2TMS,isomer #18C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O[Si](C)(C)C)=C110252.7Standard polar33892256
NADP+,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O5629.0Semi standard non polar33892256
NADP+,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O4822.8Standard non polar33892256
NADP+,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O[Si](C)(C)C)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O10649.2Standard polar33892256
NADP+,2TMS,isomer #20C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C215805.0Semi standard non polar33892256
NADP+,2TMS,isomer #20C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C215012.9Standard non polar33892256
NADP+,2TMS,isomer #20C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C2110099.5Standard polar33892256
NADP+,2TMS,isomer #21C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C15776.8Semi standard non polar33892256
NADP+,2TMS,isomer #21C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C15065.9Standard non polar33892256
NADP+,2TMS,isomer #21C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C19965.9Standard polar33892256
NADP+,2TMS,isomer #22C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O5790.9Semi standard non polar33892256
NADP+,2TMS,isomer #22C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O5063.8Standard non polar33892256
NADP+,2TMS,isomer #22C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O10034.2Standard polar33892256
NADP+,2TMS,isomer #23C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C215804.7Semi standard non polar33892256
NADP+,2TMS,isomer #23C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C215013.0Standard non polar33892256
NADP+,2TMS,isomer #23C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C2110099.5Standard polar33892256
NADP+,2TMS,isomer #24C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O5791.9Semi standard non polar33892256
NADP+,2TMS,isomer #24C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O5064.3Standard non polar33892256
NADP+,2TMS,isomer #24C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O10034.2Standard polar33892256
NADP+,2TMS,isomer #25C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C15776.6Semi standard non polar33892256
NADP+,2TMS,isomer #25C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C15066.5Standard non polar33892256
NADP+,2TMS,isomer #25C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C19965.8Standard polar33892256
NADP+,2TMS,isomer #26C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C5805.8Semi standard non polar33892256
NADP+,2TMS,isomer #26C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C4996.9Standard non polar33892256
NADP+,2TMS,isomer #26C[Si](C)(C)OP(=O)(O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C21)O[Si](C)(C)C10116.2Standard polar33892256
NADP+,2TMS,isomer #27C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C15810.1Semi standard non polar33892256
NADP+,2TMS,isomer #27C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C15067.1Standard non polar33892256
NADP+,2TMS,isomer #27C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]3O)[C@@H](O)[C@H]2O)=C19947.1Standard polar33892256
NADP+,2TMS,isomer #28C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C5812.7Semi standard non polar33892256
NADP+,2TMS,isomer #28C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C5062.3Standard non polar33892256
NADP+,2TMS,isomer #28C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C10014.4Standard polar33892256
NADP+,2TMS,isomer #29C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C15782.4Semi standard non polar33892256
NADP+,2TMS,isomer #29C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C15132.6Standard non polar33892256
NADP+,2TMS,isomer #29C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N[Si](C)(C)C)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C19988.8Standard polar33892256
NADP+,2TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O5708.3Semi standard non polar33892256
NADP+,2TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O4927.7Standard non polar33892256
NADP+,2TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O[Si](C)(C)C)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O10408.6Standard polar33892256
NADP+,2TMS,isomer #30C[Si](C)(C)N(C(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1)[Si](C)(C)C5745.8Semi standard non polar33892256
NADP+,2TMS,isomer #30C[Si](C)(C)N(C(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1)[Si](C)(C)C5059.6Standard non polar33892256
NADP+,2TMS,isomer #30C[Si](C)(C)N(C(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1)[Si](C)(C)C10402.2Standard polar33892256
NADP+,2TMS,isomer #31C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C5708.2Semi standard non polar33892256
NADP+,2TMS,isomer #31C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C5053.0Standard non polar33892256
NADP+,2TMS,isomer #31C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C10315.6Standard polar33892256
NADP+,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O5708.2Semi standard non polar33892256
NADP+,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O4927.4Standard non polar33892256
NADP+,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O10403.3Standard polar33892256
NADP+,2TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C5747.0Semi standard non polar33892256
NADP+,2TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C4932.3Standard non polar33892256
NADP+,2TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C10358.9Standard polar33892256
NADP+,2TMS,isomer #6C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C15725.0Semi standard non polar33892256
NADP+,2TMS,isomer #6C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C15004.9Standard non polar33892256
NADP+,2TMS,isomer #6C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C110294.4Standard polar33892256
NADP+,2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O5734.3Semi standard non polar33892256
NADP+,2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O4991.6Standard non polar33892256
NADP+,2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O10351.0Standard polar33892256
NADP+,2TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O[Si](C)(C)C5603.8Semi standard non polar33892256
NADP+,2TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O[Si](C)(C)C4809.2Standard non polar33892256
NADP+,2TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O[Si](C)(C)C10652.6Standard polar33892256
NADP+,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O5682.4Semi standard non polar33892256
NADP+,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O4892.9Standard non polar33892256
NADP+,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O10364.7Standard polar33892256
NADP+,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O6017.6Semi standard non polar33892256
NADP+,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O5169.2Standard non polar33892256
NADP+,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O11088.4Standard polar33892256
NADP+,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O6004.7Semi standard non polar33892256
NADP+,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O5148.0Standard non polar33892256
NADP+,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@@H]1O11049.0Standard polar33892256
NADP+,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C16006.2Semi standard non polar33892256
NADP+,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C15161.1Standard non polar33892256
NADP+,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](OP(=O)(O)O)[C@@H]2O)O[C@H]1[N+]1=CC=CC(C(N)=O)=C111052.8Standard polar33892256
NADP+,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O6089.4Semi standard non polar33892256
NADP+,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O5211.2Standard non polar33892256
NADP+,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[P@](=O)(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O10900.8Standard polar33892256
NADP+,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O6089.0Semi standard non polar33892256
NADP+,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O5211.6Standard non polar33892256
NADP+,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O)O[P@](=O)(O)OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O10900.8Standard polar33892256
NADP+,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C216116.7Semi standard non polar33892256
NADP+,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C215202.2Standard non polar33892256
NADP+,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@H]1N1C=NC2=C(N)N=CN=C2110851.8Standard polar33892256
NADP+,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C16077.8Semi standard non polar33892256
NADP+,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C15224.9Standard non polar33892256
NADP+,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=C110716.6Standard polar33892256
NADP+,1TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O6053.5Semi standard non polar33892256
NADP+,1TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O5255.3Standard non polar33892256
NADP+,1TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O10755.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - NADP+ GC-MS (Non-derivatized) - 70eV, Positivesplash10-056s-9231470300-9e17b00343fde5427c482017-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00dl-0219003700-2f52e3c5db41066a112c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0uk9-0301009000-a3d0c464e56f6e320c802012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00dl-0000090000-c18a7719161c63a719382012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0udi-0000009000-1dde5b221786fe3753042012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00dl-0209000700-02057593d6470f6a20752012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0uk9-0301109000-bf4996084c09a91764892012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0uk9-0301009000-b3e8d304dfdc4711e0ce2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0udi-0000009000-384d275a638928dd40f12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-00dl-0000229600-bd164bae0cc54f45b9612012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-004i-0027900000-25e0180b7638ed18e2072012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-0a4i-0011953000-c328377f842fac60b55e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-00di-0000009000-0ec3670e706b086d382a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-00dl-0000109700-df2a731fd5f55e9e7a8e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-0a4i-0011953000-981d13d6b50f18ebc9102012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-00di-0000009000-f9526262833104be0a2e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - NADP+ LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-00di-0000009000-c0cedd489befb20733702012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - NADP+ 10V, Positive-QTOFsplash10-0002-1000000900-8e9739738c1e21ad0cfb2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - NADP+ 20V, Positive-QTOFsplash10-000t-0000000900-5168590e47e1994b82e92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - NADP+ 40V, Positive-QTOFsplash10-006y-2910001000-5066541857e9b5d8bbbf2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - NADP+ 10V, Negative-QTOFsplash10-0006-1000000900-b0b6966dffa0668455c42016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - NADP+ 20V, Negative-QTOFsplash10-0007-7100000900-fb944feb508487f250a52016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - NADP+ 40V, Negative-QTOFsplash10-005a-9100000000-2fe9ef99497bf15191d12016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031054
KNApSAcK IDC00019545
Chemspider ID5675
KEGG Compound IDC00006
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5886
PDB IDNot Available
ChEBI ID18009
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available