NP-MRD: Showing NP-Card for 3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid (NP0288180)

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Record Information

Version

2.0

Created at

2022-09-09 17:47:05 UTC

Updated at

2022-09-09 17:47:06 UTC

NP-MRD ID

NP0288180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid

Description

3-({3-[(1-Hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid is found in Termitomyces titanicus. 3-({3-[(1-Hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507142D          

 29 28  0  0  0  0            999 V2000
    2.9467    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  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  1  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  2  0  0  0  0
 18 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  1  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
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 73 72  0  0  0  0  0  0  0  0999 V2000
   -8.5202    2.2854    1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5501    1.2834    2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711    0.2412    2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880   -0.6793    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -0.1490    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377    0.4664    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.4738    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    1.1442    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    1.7165   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    1.4186   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    0.4044   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -0.6803   -2.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.7364   -2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -2.6304   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -2.1382   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.3431   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -2.1432   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -1.3045   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -0.1317   -0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -1.8078   -1.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.0421   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -0.6276   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    0.1836   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    0.5576    0.7728 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202    1.3242    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6361    1.7768    2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    2.6291    2.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.0633    3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    2.9659    2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5113    2.4814    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3187    2.1889    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7806    3.2926    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5559    0.8042    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4652    1.8154    3.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7747   -0.4328    3.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    0.6320    3.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2800   -1.4053    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532   -1.4221    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993   -1.0000   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344    0.5944    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    0.9543   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -0.0035    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    0.3369    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    1.9413    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    2.5018   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.9024   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.1396   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    0.9946   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.0807   -2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477   -0.2030   -3.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.4263   -3.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.2667   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.3609   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -3.3583   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -1.6789    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.0959    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -1.0736    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.4066   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -3.0162   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -2.5084   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -2.8120   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.1566   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539   -1.6340   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.0180   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287   -1.5284    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    1.1166   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3136   -0.3790   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263   -0.3233    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231    2.1623   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    0.6795    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5533    2.3727    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    0.8918    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736    3.9355    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 29  1  0
 27 28  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
M  END


  Mrv1533004241507142D          

 29 28  0  0  0  0            999 V2000
    2.9467    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  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  1  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  2  0  0  0  0
 18 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  1  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
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)NCCCNCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)26-21-17-20-25-22-19-24(28)29/h6-7,9-10,25H,2-5,8,11-22H2,1H3,(H,26,27)(H,28,29)

> <INCHI_KEY>
IAORULDJULCWPV-UHFFFAOYSA-N

> <FORMULA>
C24H44N2O3

> <MOLECULAR_WEIGHT>
408.627

> <EXACT_MASS>
408.335193285

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.194345217038304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3-(octadeca-9,12-dienamido)propyl]amino}propanoic acid

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
2.7774254767146154

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.143954736521053

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4974541541252844

> <JCHEM_PKA_STRONGEST_BASIC>
10.256827635630712

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
123.61149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3-(octadeca-9,12-dienamido)propyl]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.501  17.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.834  16.266   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.834  14.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.168  13.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.168  12.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.502  11.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.502  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.835   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.169  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.172   7.796   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      25.506  10.106   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      30.840  10.106   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoate	Generator

Chemical Formula

C₂₄H₄₄N₂O₃

Average Mass

408.6270 Da

Monoisotopic Mass

408.33519 Da

IUPAC Name

3-{[3-(octadeca-9,12-dienamido)propyl]amino}propanoic acid

Traditional Name

3-{[3-(octadeca-9,12-dienamido)propyl]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)NCCCNCCC(O)=O

InChI Identifier

InChI=1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)26-21-17-20-25-22-19-24(28)29/h6-7,9-10,25H,2-5,8,11-22H2,1H3,(H,26,27)(H,28,29)

InChI Key

IAORULDJULCWPV-UHFFFAOYSA-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
Termitomyces titanicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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	5.76	ALOGPS
logP	2.78	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	10.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	123.61 m³·mol⁻¹	ChemAxon
Polarizability	51.19 Å³	ChemAxon
Number of Rings	0	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid (NP0288180)

MOL for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

3D MOL for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

3D SDF for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

3D-SDF for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

PDB for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

3D PDB for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

SMILES for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

INCHI for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

Structure for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)

3D Structure for NP0288180 (3-({3-[(1-hydroxyoctadeca-9,12-dien-1-ylidene)amino]propyl}amino)propanoic acid)