NP-MRD: Showing NP-Card for veramadine B (NP0040480)

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Record Information

Version

2.0

Created at

2021-06-20 22:37:57 UTC

Updated at

2021-06-30 00:14:25 UTC

NP-MRD ID

NP0040480

Secondary Accession Numbers

None

Natural Product Identification

Common Name

veramadine B

Provided By

JEOL Database JEOL Logo

Description

veramadine B is found in Veratrum maackii var. japonicum. veramadine B was first documented in 2011 (Tanaka, N., et al.). Based on a literature review very few articles have been published on Veramadine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100373D          

 77 83  0  0  0  0            999 V2000
    4.2044   -2.5390    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.6720    2.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8005   -0.9859    4.3109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8674    0.2276    4.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9402    0.2006    3.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7671    0.2409    1.7966 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9404   -0.0151    0.6106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1119    1.0974    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9722    0.8376   -0.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1314    1.1000   -2.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8286    2.2338   -2.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7636    1.6521   -3.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    2.5481   -4.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1415    2.7677   -5.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    1.8652   -6.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5745    3.3258   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.5258   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.0677   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    2.9879    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.3033    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    2.5362    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
    4.2044   -2.5390    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.6720    2.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8005   -0.9859    4.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.2276    4.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    0.2006    3.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7671    0.2409    1.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.0151    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.0974    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9722    0.8376   -0.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1314    1.1000   -2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.2338   -2.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7636    1.6521   -3.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    2.5481   -4.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1415    2.7677   -5.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    1.8652   -6.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9189    2.7331   -7.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.4735   -5.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    2.5345   -4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    3.2238   -3.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8541    4.2266   -2.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    3.8482   -4.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31  5  1  0
  6  7  1  0
 15 16  1  0
 11 24  1  0
 24 65  1  1
 13 21  1  0
 13 12  1  0
 19 18  1  0
 13 14  1  6
  7  8  1  0
 19 21  1  0
 25 26  1  6
  6  5  1  0
 11 10  1  0
 24 25  1  0
  9 25  1  0
 17 15  1  0
 17 18  1  0
  6 34  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 34  1  0
  9 10  1  0
 11 12  1  6
 15 13  1  0
 21 60  1  6
  9  8  1  0
 19 20  1  1
 25 27  1  0
 28 29  1  0
 27 28  1  0
  2  1  1  0
 28 30  1  0
 31 33  1  6
  8 30  1  0
 31 32  1  0
 19 11  1  0
  5 43  1  6
 21 22  1  0
 30 71  1  1
 22 23  1  0
  9 47  1  6
 16 52  1  0
 17 53  1  0
 17 54  1  0
 15 51  1  6
 18 55  1  0
 18 56  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 10 48  1  0
 10 49  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  1
  8 46  1  6
  7 44  1  0
  7 45  1  0
 14 50  1  0
 26 66  1  0
  4 41  1  0
  4 42  1  0
  3 39  1  0
  3 40  1  0
  2 38  1  6
 34 76  1  0
 34 77  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 29 70  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 33 75  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END


  Mrv1652306212100373D          

 77 83  0  0  0  0            999 V2000
    4.2044   -2.5390    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.6720    2.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8005   -0.9859    4.3109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8674    0.2276    4.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9402    0.2006    3.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7671    0.2409    1.7966 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9404   -0.0151    0.6106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1119    1.0974    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9722    0.8376   -0.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1314    1.1000   -2.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8286    2.2338   -2.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7636    1.6521   -3.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    2.5481   -4.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1415    2.7677   -5.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    1.8652   -6.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9189    2.7331   -7.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.4735   -5.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0034    2.5345   -4.7033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0217    3.2238   -3.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8541    4.2266   -2.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    3.8482   -4.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0999    4.6782   -3.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7029    3.8829   -2.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6729    2.9373   -1.7916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2168    1.7513   -0.9707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095    1.0246   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.1251    0.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9679    2.4063    1.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2897    3.6399    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    1.2423    1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0731    1.3963    2.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9126    1.4892    4.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    2.6286    2.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -0.6267    1.8301 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1824   -3.2885    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -1.9354    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -3.0683    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -2.3382    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.7160    5.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.6615    4.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    1.1442    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2432    5.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.7344    3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -0.0336   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -0.9994    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    2.0398    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.2136   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    1.3817   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    0.1838   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    2.8517   -6.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.9641   -6.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    2.2669   -7.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.2886   -6.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.5314   -5.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    3.3095   -5.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    2.0778   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    4.8361   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    4.9263   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    3.7086   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    4.4859   -5.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    5.5487   -3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    5.0880   -4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    4.5767   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    3.3258   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.5258   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.0677   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    2.9879    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.3033    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    2.5362    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    3.6898    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.3186    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    2.3478    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.6646    5.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    0.5805    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    2.3891    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.1257    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.0300    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31  5  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 11 24  1  0  0  0  0
 24 65  1  1  0  0  0
 13 21  1  0  0  0  0
 13 12  1  0  0  0  0
 19 18  1  0  0  0  0
 13 14  1  6  0  0  0
  7  8  1  0  0  0  0
 19 21  1  0  0  0  0
 25 26  1  6  0  0  0
  6  5  1  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
  6 34  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 34  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  6  0  0  0
 15 13  1  0  0  0  0
 21 60  1  6  0  0  0
  9  8  1  0  0  0  0
 19 20  1  1  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
 28 30  1  0  0  0  0
 31 33  1  6  0  0  0
  8 30  1  0  0  0  0
 31 32  1  0  0  0  0
 19 11  1  0  0  0  0
  5 43  1  6  0  0  0
 21 22  1  0  0  0  0
 30 71  1  1  0  0  0
 22 23  1  0  0  0  0
  9 47  1  6  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 15 51  1  6  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  1  0  0  0
  8 46  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 14 50  1  0  0  0  0
 26 66  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  2 38  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 29 70  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 33 75  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])[C@@]([H])(C([H])([H])[C@@]34O[C@@]5(O[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]23[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])O[H])[C@]2([H])C([H])([H])N3C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@](O[H])(C([H])([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO6/c1-14-4-7-20-24(3,31)22-15(13-28(20)12-14)16-10-26-19(25(16,32)11-17(22)29)6-5-18-23(26,2)9-8-21(30)27(18,33)34-26/h14-22,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+,27-/m0/s1

> <INCHI_KEY>
IEENSBCXTRBPLR-PKVFPYBSSA-N

> <FORMULA>
C27H43NO6

> <MOLECULAR_WEIGHT>
477.642

> <EXACT_MASS>
477.309038109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.203856232726665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosane-10,12,14,22,23-pentol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.30950086633333407

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.60653589158256

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.92253493990166

> <JCHEM_PKA_STRONGEST_BASIC>
8.023667498156607

> <JCHEM_POLAR_SURFACE_AREA>
113.62000000000002

> <JCHEM_REFRACTIVITY>
125.57260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosane-10,12,14,22,23-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
    4.2044   -2.5390    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.6720    2.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8005   -0.9859    4.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.2276    4.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    0.2006    3.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7671    0.2409    1.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.0151    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.0974    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9722    0.8376   -0.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1314    1.1000   -2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.2338   -2.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7636    1.6521   -3.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    2.5481   -4.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1415    2.7677   -5.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    1.8652   -6.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9189    2.7331   -7.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.4735   -5.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    2.5345   -4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    3.2238   -3.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8541    4.2266   -2.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    3.8482   -4.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0999    4.6782   -3.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    3.8829   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    2.9373   -1.7916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2168    1.7513   -0.9707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095    1.0246   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.1251    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    2.4063    1.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2897    3.6399    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    1.2423    1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0731    1.3963    2.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9126    1.4892    4.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    2.6286    2.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -0.6267    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -3.2885    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -1.9354    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -3.0683    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -2.3382    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.7160    5.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -0.6615    4.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    1.1442    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.2432    5.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.7344    3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -0.0336   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -0.9994    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    2.0398    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.2136   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    1.3817   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    0.1838   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    2.8517   -6.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.9641   -6.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    2.2669   -7.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.2886   -6.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.5314   -5.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    3.3095   -5.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    2.0778   -4.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    4.8361   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    4.9263   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    3.7086   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    4.4859   -5.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    5.5487   -3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    5.0880   -4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    4.5767   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    3.3258   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.5258   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.0677   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    2.9879    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.3033    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    2.5362    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    3.6898    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.3186    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    2.3478    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.6646    5.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    0.5805    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    2.3891    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.1257    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.0300    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 30 31  1  0
 31  5  1  0
  6  7  1  0
 15 16  1  0
 11 24  1  0
 24 65  1  1
 13 21  1  0
 13 12  1  0
 19 18  1  0
 13 14  1  6
  7  8  1  0
 19 21  1  0
 25 26  1  6
  6  5  1  0
 11 10  1  0
 24 25  1  0
  9 25  1  0
 17 15  1  0
 17 18  1  0
  6 34  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 34  1  0
  9 10  1  0
 11 12  1  6
 15 13  1  0
 21 60  1  6
  9  8  1  0
 19 20  1  1
 25 27  1  0
 28 29  1  0
 27 28  1  0
  2  1  1  0
 28 30  1  0
 31 33  1  6
  8 30  1  0
 31 32  1  0
 19 11  1  0
  5 43  1  6
 21 22  1  0
 30 71  1  1
 22 23  1  0
  9 47  1  6
 16 52  1  0
 17 53  1  0
 17 54  1  0
 15 51  1  6
 18 55  1  0
 18 56  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 10 48  1  0
 10 49  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  1
  8 46  1  6
  7 44  1  0
  7 45  1  0
 14 50  1  0
 26 66  1  0
  4 41  1  0
  4 42  1  0
  3 39  1  0
  3 40  1  0
  2 38  1  6
 34 76  1  0
 34 77  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 29 70  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 33 75  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.204  -2.539   2.912  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.947  -1.672   2.950  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.801  -0.986   4.311  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.867   0.228   4.260  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.940   0.201   3.030  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.767   0.241   1.797  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.940  -0.015   0.611  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.112   1.097   0.431  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.972   0.838  -0.833  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.131   1.100  -2.125  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.829   2.234  -2.877  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.764   1.652  -3.840  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.810   2.548  -4.974  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.142   2.768  -5.401  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.001   1.865  -6.106  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.919   2.733  -7.242  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.390   1.474  -5.618  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.003   2.535  -4.703  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.022   3.224  -3.705  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.854   4.227  -2.892  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.146   3.848  -4.487  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.100   4.678  -3.586  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.703   3.883  -2.415  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.673   2.937  -1.792  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.217   1.751  -0.971  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.209   1.025  -1.718  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.904   2.125   0.343  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.968   2.406   1.511  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.290   3.640   1.299  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.977   1.242   1.708  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.073   1.396   2.975  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.913   1.489   4.256  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.665   2.629   2.866  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.957  -0.627   1.830  0.00  0.00           C+0
HETATM   35  H   UNK     0       4.182  -3.289   3.710  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.110  -1.935   3.037  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.282  -3.068   1.956  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.087  -2.338   2.797  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.416  -1.716   5.034  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.775  -0.662   4.696  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.472   1.144   4.253  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.295   0.243   5.193  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.362  -0.734   3.068  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.581  -0.034  -0.278  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.459  -0.999   0.679  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.434   2.040   0.279  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.292  -0.214  -0.831  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.897   1.382  -1.879  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.093   0.184  -2.724  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.096   2.852  -6.371  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.529   0.964  -6.442  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.407   2.267  -7.927  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.065   1.289  -6.462  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.320   0.531  -5.062  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.448   3.309  -5.343  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.837   2.078  -4.155  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.268   4.836  -2.201  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.372   4.926  -3.558  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.615   3.709  -2.298  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.815   4.486  -5.315  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.563   5.549  -3.193  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.918   5.088  -4.191  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.087   4.577  -1.658  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.575   3.326  -2.777  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.013   3.526  -1.147  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.967   1.068  -2.667  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.561   2.988   0.177  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.571   1.303   0.639  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.595   2.536   2.397  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.587   3.690   1.984  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.562   0.319   1.833  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.590   2.348   4.237  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.287   1.665   5.136  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.501   0.581   4.417  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.467   2.389   2.353  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.120  -1.126   0.866  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.827   0.030   1.966  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   34    1   38                                             
CONECT    3    4    2   39   40                                             
CONECT    4    5    3   41   42                                             
CONECT    5   31    6    4   43                                             
CONECT    6    7    5   34                                                  
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   30   46                                             
CONECT    9   25   10    8   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   24   10   12   19                                             
CONECT   12   13   11                                                       
CONECT   13   21   12   14   15                                             
CONECT   14   13   50                                                       
CONECT   15   16   17   13   51                                             
CONECT   16   15   52                                                       
CONECT   17   15   18   53   54                                             
CONECT   18   19   17   55   56                                             
CONECT   19   18   21   20   11                                             
CONECT   20   19   57   58   59                                             
CONECT   21   13   19   60   22                                             
CONECT   22   21   23   61   62                                             
CONECT   23   24   22   63   64                                             
CONECT   24   23   11   65   25                                             
CONECT   25   26   24    9   27                                             
CONECT   26   25   66                                                       
CONECT   27   25   28   67   68                                             
CONECT   28   29   27   30   69                                             
CONECT   29   28   70                                                       
CONECT   30   31   28    8   71                                             
CONECT   31   30    5   33   32                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   75                                                       
CONECT   34    6    2   76   77                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  166    0
END

RDKit          3D

77 83  0  0  0  0  0  0  0  0999 V2000
    4.2044   -2.5390    2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.6720    2.9498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8005   -0.9859    4.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.2276    4.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    0.2006    3.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7671    0.2409    1.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.0151    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.0974    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9722    0.8376   -0.8333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1314    1.1000   -2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.2338   -2.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7636    1.6521   -3.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    2.5481   -4.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1415    2.7677   -5.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    1.8652   -6.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9189    2.7331   -7.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.4735   -5.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    2.5345   -4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    3.2238   -3.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8541    4.2266   -2.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    3.8482   -4.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0999    4.6782   -3.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    3.8829   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    2.9373   -1.7916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2168    1.7513   -0.9707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095    1.0246   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.1251    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    2.4063    1.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2897    3.6399    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    1.2423    1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0731    1.3963    2.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9126    1.4892    4.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    2.6286    2.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8270    0.0300    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₃NO₆

Average Mass

477.6420 Da

Monoisotopic Mass

477.30904 Da

IUPAC Name

(1S,2S,6S,9S,10S,11R,12S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosane-10,12,14,22,23-pentol

Traditional Name

(1S,2S,6S,9S,10S,11R,12S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosane-10,12,14,22,23-pentol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])[C@@]([H])(C([H])([H])[C@@]34O[C@@]5(O[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]23[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])O[H])[C@]2([H])C([H])([H])N3C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@](O[H])(C([H])([H])[H])[C@@]12[H]

InChI Identifier

InChI=1S/C27H43NO6/c1-14-4-7-20-24(3,31)22-15(13-28(20)12-14)16-10-26-19(25(16,32)11-17(22)29)6-5-18-23(26,2)9-8-21(30)27(18,33)34-26/h14-22,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+,27-/m0/s1

InChI Key

IEENSBCXTRBPLR-PKVFPYBSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Veratrum japonicum	JEOL database	Tanaka, N., et al., Chem. Pharm. Bull., 59, 909 (2011)

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	1.11	ALOGPS
logP	0.31	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.92	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	113.62 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	125.57 m³·mol⁻¹	ChemAxon
Polarizability	53.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53348738

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, N., et al. (2011). Tanaka, N., et al., Chem. Pharm. Bull., 59, 909 (2011). Chem. Pharm. Bull..

Showing NP-Card for veramadine B (NP0040480)

MOL for NP0040480 (veramadine B)

3D MOL for NP0040480 (veramadine B)

3D SDF for NP0040480 (veramadine B)

3D-SDF for NP0040480 (veramadine B)

PDB for NP0040480 (veramadine B)

3D PDB for NP0040480 (veramadine B)

SMILES for NP0040480 (veramadine B)

INCHI for NP0040480 (veramadine B)

Structure for NP0040480 (veramadine B)

3D Structure for NP0040480 (veramadine B)