NP-MRD: Showing NP-Card for 1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol (NP0292725)

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Record Information

Version

2.0

Created at

2022-09-10 00:23:49 UTC

Updated at

2022-09-10 00:23:49 UTC

NP-MRD ID

NP0292725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol

Description

Coriacenin D belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. 1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol is found in Clathrina coriacea. Based on a literature review very few articles have been published on Coriacenin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202232D          

 36 35  0  0  0  0            999 V2000
   -5.1036    6.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    6.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    4.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    3.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    3.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510    3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9381    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5325    3.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 94 93  0  0  0  0  0  0  0  0999 V2000
   -8.9533   -4.3719   -1.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9913   -3.9910   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8346   -2.4988    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8811   -1.9159   -0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4893   -2.1091   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598   -2.7443    0.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -2.4454   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -1.0183    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192   -0.7065    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.2526    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3317    1.1725    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321    2.5764    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    3.3579    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    3.0382   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    3.2540   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    2.3952   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    2.5944   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    4.0080   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    4.4691    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    3.7416    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    3.6334    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    2.9855    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725    2.9627    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    2.3337   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    1.2480   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.5113    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    0.5020    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4328   -3.7146    0.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9991   -2.4819    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1053   -4.3546   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919   -3.5925   -1.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1015   -3.5504   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6461   -5.1328   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1339   -4.4749    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9074   -2.1465    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6708   -0.9415   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794   -1.0191   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150   -2.5896   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333   -2.7342    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -2.6407   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -3.1874    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -0.3149   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.9991   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5983    4.1588    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    3.1933    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4798    2.5761    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1728   -4.5490   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7186   -2.7780   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
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M  END


  Mrv1652309102202232D          

 36 35  0  0  0  0            999 V2000
   -5.1036    6.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    6.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    4.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    3.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    3.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510    3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9381    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5325    3.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC(O)CNCC\C=C/C\C=C/CCCCCCCCCC\C=C/C\C=C/CCNCC(O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C30H58N4O2/c31-25-29(35)27-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-28-30(36)26-32/h11-14,17-20,29-30,33-36H,1-10,15-16,21-28,31-32H2/b13-11-,14-12-,19-17-,20-18-

> <INCHI_KEY>
NZTPQMKYBVRJHU-MAZCIEHSSA-N

> <FORMULA>
C30H58N4O2

> <MOLECULAR_WEIGHT>
506.82

> <EXACT_MASS>
506.455977124

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.97578432376312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-amino-3-{[(3Z,6Z,18Z,21Z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol

> <JCHEM_LOGP>
4.609089695333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
14.843308021210852

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24126518644476

> <JCHEM_PKA_STRONGEST_BASIC>
10.138915438867254

> <JCHEM_POLAR_SURFACE_AREA>
116.56

> <JCHEM_REFRACTIVITY>
161.23880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-3-{[(3Z,6Z,18Z,21Z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  N   UNK     0      -9.527  12.753   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -9.157  11.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.677  10.831   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.568  11.898   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.307   9.336   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.828   8.909   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.458   7.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.978   6.987   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.608   5.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.129   5.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.019   6.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.461   5.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.570   6.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.200   8.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.790   8.909   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.899   9.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.379   9.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.489  10.617   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.968  10.190   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.078  11.258   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.557  10.831   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.927   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.818   8.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.188   6.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.667   6.346   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.037   4.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.517   4.424   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.626   5.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.106   5.065   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      18.216   6.132   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      19.695   5.705   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.805   6.773   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.435   8.268   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.284   6.346   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      23.394   7.414   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₈N₄O₂

Average Mass

506.8200 Da

Monoisotopic Mass

506.45598 Da

IUPAC Name

1-amino-3-{[(3Z,6Z,18Z,21Z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol

Traditional Name

1-amino-3-{[(3Z,6Z,18Z,21Z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol

CAS Registry Number

Not Available

SMILES

NCC(O)CNCC\C=C/C\C=C/CCCCCCCCCC\C=C/C\C=C/CCNCC(O)CN

InChI Identifier

InChI=1S/C30H58N4O2/c31-25-29(35)27-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-28-30(36)26-32/h11-14,17-20,29-30,33-36H,1-10,15-16,21-28,31-32H2/b13-11-,14-12-,19-17-,20-18-

InChI Key

NZTPQMKYBVRJHU-MAZCIEHSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clathrina coriacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	4.61	ChemAxon
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	116.56 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	161.24 m³·mol⁻¹	ChemAxon
Polarizability	64.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

8895720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10720382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol (NP0292725)

MOL for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

3D MOL for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

3D SDF for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

3D-SDF for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

PDB for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

3D PDB for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

SMILES for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

INCHI for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

Structure for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)

3D Structure for NP0292725 (1-amino-3-{[(3z,6z,18z,21z)-24-[(3-amino-2-hydroxypropyl)amino]tetracosa-3,6,18,21-tetraen-1-yl]amino}propan-2-ol)