Np mrd loader

Showing NP-Card for AS 1-5 (NP0047475)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:40:49 UTC
Updated at2022-03-17 20:40:49 UTC
NP-MRD IDNP0047475
Secondary Accession NumbersNone
Natural Product Identification
Common NameAS 1-5
DescriptionAS 1-5 belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. AS 1-5 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, AS 1-5 has been detected, but not quantified in, garlics and onion-family vegetables. AS 1-5 is found in Allium sativum . It was first documented in 1995 (PMID: 7834746). This could make AS 1-5 a potential biomarker for the consumption of these foods (PMID: 11413487) (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047475 (AS 1-5)


  Mrv0541 02241209392D          

 50 50  0  0  0  0            999 V2000
   -2.5008   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950    1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -0.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    2.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    1.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    3.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  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  1  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
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
Download

3D MOL for NP0047475 (AS 1-5)

Download
3D SDF for NP0047475 (AS 1-5)

  Mrv0541 02241209392D          

 50 50  0  0  0  0            999 V2000
   -2.5008   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950    1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -0.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    2.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    1.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    3.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  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  1  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
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+

> <INCHI_KEY>
FMRHRMJAYYLKAI-BYCLXTJYSA-N

> <FORMULA>
C40H77NO9

> <MOLECULAR_WEIGHT>
716.0407

> <EXACT_MASS>
715.559833067

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
88.69450881097862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
8.223453577333332

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.659627056347084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.062701234807799

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.93999999999997

> <JCHEM_REFRACTIVITY>
199.68120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047475 (AS 1-5)
Download
PDB for NP0047475 (AS 1-5)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.668  -3.799   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.962  -4.556   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.006  -6.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.346  -6.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.687  -6.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.733  -4.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.071  -3.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.411  -4.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.751  -3.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.751  -2.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.411  -1.429   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.411   0.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.027   0.892   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.071   2.456   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -8.687  -1.429   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -8.687   0.089   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.395   2.256   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.459   0.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.446  -4.502   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.221  -3.799   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.999  -4.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.238  -2.381   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.906  -1.614   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.583  -2.381   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.248  -1.614   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.913  -2.381   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.578  -1.614   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.757  -2.381   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.090  -1.614   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.423  -2.381   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.755  -1.614   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.088  -2.381   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.421  -1.614   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.753  -2.381   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.086  -1.614   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.164  -3.919   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.419  -2.381   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.751  -1.614   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.906  -0.073   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.060   3.026   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.730   2.248   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.392   3.026   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.392   4.567   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.730   5.340   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.060   4.567   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.732   0.707   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.057   2.258   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.057   5.337   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.732   6.880   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.273   6.880   0.000  0.00  0.00           O+0
CONECT    1    2   19                                                       
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   16                                                  
CONECT   14   13                                                            
CONECT   15   16   22                                                       
CONECT   16   13   15   18                                                  
CONECT   17   18   40                                                       
CONECT   18   16   17                                                       
CONECT   19    1   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23   36                                                  
CONECT   23   22   24   39                                                  
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                                                       
CONECT   34   33   35                                                       
CONECT   35   34   37                                                       
CONECT   36   22                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   23                                                            
CONECT   40   17   41   45                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   49                                                  
CONECT   45   40   44                                                       
CONECT   46   41                                                            
CONECT   47   42                                                            
CONECT   48   43                                                            
CONECT   49   44   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

Download
3D PDB for NP0047475 (AS 1-5)
Download
SMILES for NP0047475 (AS 1-5)
CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC
Download
INCHI for NP0047475 (AS 1-5)
InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+
Download
View in JSmol
Synonyms
ValueSource
2-Hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanimidateGenerator
Chemical FormulaC40H77NO9
Average Mass716.0407 Da
Monoisotopic Mass715.55983 Da
IUPAC Name2-hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide
Traditional Name2-hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide
CAS Registry Number7440-38-2
SMILES
CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+
InChI KeyFMRHRMJAYYLKAI-BYCLXTJYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassGlycosphingolipids  
Direct ParentGlycosyl-N-acylsphingosines  
Alternative Parents
Substituents
  • Glycosyl-n-acylsphingosine
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty amide
    • 

  • Fatty acyl
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • Oxane
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.66ALOGPS
logP8.22ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.06ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area168.94 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity199.68 m³·mol⁻¹ChemAxon
Polarizability88.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032843  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010820  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751332  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References