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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:12:42 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033479

Secondary Accession Numbers

HMDB33479

Metabolite Identification

Common Name

Sinapoylspermine

Description

Sinapoylspermine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Sinapoylspermine has been detected, but not quantified in, brassicas. This could make sinapoylspermine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sinapoylspermine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061307082D          

 29 29  0  0  0  0            999 V2000
    0.2725    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -2.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -3.9677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20  8  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 18  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0033479
     RDKit          3D
Sinapoylspermine
 65 65  0  0  0  0  0  0  0  0999 V2000
   -5.0337   -1.7462    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -0.7808    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    0.4405    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    0.7506    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.9085   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.2959   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.5250   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.1340   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.6337   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.5304   -1.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -1.9561   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -2.7952   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -4.2757   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -5.0016    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.2292   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.4001   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    1.2172   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.5994   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -0.7119   -0.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -0.7976    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -0.1827    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -0.3038    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    0.3613    2.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069    2.8205   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    2.5740   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    3.4377   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5051    4.6733   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    1.3538    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    1.0757    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575   -1.4555    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -1.8920    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874   -2.7028    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.0006    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    3.4087   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    2.0792   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -2.2377   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -2.1373   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.6210    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -2.6005    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -4.5275   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -4.6033   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.3861    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -5.3388    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.3150   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    1.2184   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.5721    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.9706    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.2157   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4270    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.5557   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    1.3045   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -1.3414   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -0.3797    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -1.8956    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.8760   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608   -0.7418   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    0.1491    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.3854    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898    0.8514    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.9890    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    3.7758   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    5.3825   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584    5.0779   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604    4.5757   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401    0.1949    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28  3  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 29 65  1  0
M  END


  Mrv0541 05061307082D          

 29 29  0  0  0  0            999 V2000
    0.2725    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -2.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -3.9677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20  8  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 18  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033479

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N4O4/c1-28-18-15-17(16-19(29-2)21(18)27)7-8-20(26)25(14-6-10-23)13-4-3-11-24-12-5-9-22/h7-8,15-16,24,27H,3-6,9-14,22-23H2,1-2H3/b8-7-

> <INCHI_KEY>
WBJCGTCMGYUEFL-FPLPWBNLSA-N

> <FORMULA>
C21H36N4O4

> <MOLECULAR_WEIGHT>
408.5349

> <EXACT_MASS>
408.27365566

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0198741369205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-1.2429870835328272

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.29057800764637

> <JCHEM_PKA_STRONGEST_BASIC>
10.669533295111918

> <JCHEM_POLAR_SURFACE_AREA>
123.07000000000001

> <JCHEM_REFRACTIVITY>
117.44759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033479
     RDKit          3D
Sinapoylspermine
 65 65  0  0  0  0  0  0  0  0999 V2000
   -5.0337   -1.7462    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -0.7808    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    0.4405    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    0.7506    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.9085   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.2959   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.5250   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.1340   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.6337   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.5304   -1.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -1.9561   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -2.7952   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -4.2757   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -5.0016    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.2292   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.4001   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    1.2172   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.5994   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -0.7119   -0.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -0.7976    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -0.1827    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -0.3038    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    0.3613    2.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069    2.8205   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    2.5740   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    3.4377   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5051    4.6733   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    1.3538    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    1.0757    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575   -1.4555    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -1.8920    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874   -2.7028    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.0006    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    3.4087   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    2.0792   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -2.2377   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -2.1373   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.6210    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -2.6005    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -4.5275   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -4.6033   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.3861    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -5.3388    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.3150   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    1.2184   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.5721    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.9706    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.2157   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4270    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.5557   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    1.3045   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -1.3414   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -0.3797    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -1.8956    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.8760   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608   -0.7418   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    0.1491    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.3854    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898    0.8514    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.9890    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    3.7758   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    5.3825   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584    5.0779   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604    4.5757   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401    0.1949    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28  3  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 29 65  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.509   4.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.747   3.683   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.822  -3.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.367  -3.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.060  -4.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.964  -1.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.128  -2.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.224  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.710  -6.902   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.986  -4.382   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.605  -4.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.202  -2.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.456  -4.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.091   0.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.710   0.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.255  -0.349   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.382   2.171   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   1.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.583  -2.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.837   2.675   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      17.680  -4.886   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.255  -7.406   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      12.441  -3.878   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       5.747  -3.374   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       4.874  -0.853   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.128   4.187   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.218   3.179   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.456   2.171   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5    9   12                                                       
CONECT    6   10   14                                                       
CONECT    7    8   17                                                       
CONECT    8    7   20                                                       
CONECT    9    5   22                                                       
CONECT   10    6   23                                                       
CONECT   11    3   24                                                       
CONECT   12    5   24                                                       
CONECT   13    4   25                                                       
CONECT   14    6   25                                                       
CONECT   15   17   18                                                       
CONECT   16   17   19                                                       
CONECT   17    7   15   16                                                  
CONECT   18   15   21   28                                                  
CONECT   19   16   21   29                                                  
CONECT   20    8   25   26                                                  
CONECT   21   18   19   27                                                  
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11   12                                                       
CONECT   25   13   14   20                                                  
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    1   18                                                       
CONECT   29    2   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0033479
HETATM    1  C1  UNL     1      -5.034  -1.746   1.529  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.913  -0.781   1.029  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.463   0.440   0.496  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.111   0.751   0.439  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.627   1.909  -0.068  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.278   2.296  -0.289  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.294   1.525  -0.646  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.314   0.134  -0.920  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.296  -0.634  -0.924  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.084  -0.530  -1.238  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.084  -1.956  -1.494  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.117  -2.795  -0.276  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.097  -4.276  -0.609  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.298  -5.002   0.618  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.130   0.229  -1.345  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.869   0.400  -0.047  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.130   1.217  -0.207  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.099   0.599  -1.161  1.00  0.00           C  
HETATM   19  N3  UNL     1       4.526  -0.712  -0.785  1.00  0.00           N  
HETATM   20  C15 UNL     1       5.339  -0.798   0.382  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.711  -0.183   0.189  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.536  -0.304   1.459  1.00  0.00           C  
HETATM   23  N4  UNL     1       6.925   0.361   2.585  1.00  0.00           N  
HETATM   24  C18 UNL     1      -4.607   2.820  -0.547  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.946   2.574  -0.517  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.926   3.438  -0.975  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.505   4.673  -1.518  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.372   1.354   0.017  1.00  0.00           C  
HETATM   29  O4  UNL     1      -7.731   1.076   0.059  1.00  0.00           O  
HETATM   30  H1  UNL     1      -4.557  -1.456   2.480  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.221  -1.892   0.756  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.587  -2.703   1.617  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.475   0.001   0.924  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.042   3.409  -0.129  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.324   2.079  -0.728  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.058  -2.238  -1.990  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.738  -2.137  -2.222  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.071  -2.621   0.248  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.699  -2.601   0.447  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.939  -4.527  -1.300  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.830  -4.603  -1.081  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.697  -4.386   1.370  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.621  -5.339   0.952  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.854  -0.315  -2.042  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.029   1.218  -1.822  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.196  -0.572   0.392  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.242   0.971   0.698  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.801   2.216  -0.618  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.552   1.427   0.785  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.655   0.556  -2.169  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.959   1.304  -1.257  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.723  -1.341  -0.724  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.834  -0.380   1.276  1.00  0.00           H  
HETATM   54  H25 UNL     1       5.529  -1.896   0.561  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.566   0.876  -0.095  1.00  0.00           H  
HETATM   56  H27 UNL     1       7.261  -0.742  -0.595  1.00  0.00           H  
HETATM   57  H28 UNL     1       8.535   0.149   1.207  1.00  0.00           H  
HETATM   58  H29 UNL     1       7.688  -1.385   1.653  1.00  0.00           H  
HETATM   59  H30 UNL     1       7.690   0.851   3.101  1.00  0.00           H  
HETATM   60  H31 UNL     1       6.188   0.989   2.222  1.00  0.00           H  
HETATM   61  H32 UNL     1      -4.292   3.776  -0.965  1.00  0.00           H  
HETATM   62  H33 UNL     1      -6.172   5.383  -0.713  1.00  0.00           H  
HETATM   63  H34 UNL     1      -7.358   5.078  -2.101  1.00  0.00           H  
HETATM   64  H35 UNL     1      -5.660   4.576  -2.229  1.00  0.00           H  
HETATM   65  H36 UNL     1      -8.040   0.195   0.443  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   33
CONECT    5    6   24   24
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9    9   10
CONECT   10   11   15
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   59   60
CONECT   24   25   61
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   62   63   64
CONECT   28   29
CONECT   29   65
END

HMDB0033479
     RDKit          3D
Sinapoylspermine
 65 65  0  0  0  0  0  0  0  0999 V2000
   -5.0337   -1.7462    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -0.7808    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    0.4405    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    0.7506    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.9085   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.2959   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.5250   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    0.1340   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.6337   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.5304   -1.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -1.9561   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -2.7952   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -4.2757   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -5.0016    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.2292   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.4001   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    1.2172   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.5994   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -0.7119   -0.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -0.7976    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -0.1827    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -0.3038    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    0.3613    2.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069    2.8205   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    2.5740   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    3.4377   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5051    4.6733   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    1.3538    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    1.0757    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575   -1.4555    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -1.8920    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874   -2.7028    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.0006    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    3.4087   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    2.0792   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -2.2377   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -2.1373   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -2.6210    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -2.6005    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -4.5275   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -4.6033   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.3861    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -5.3388    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.3150   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    1.2184   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.5721    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.9706    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.2157   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4270    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.5557   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    1.3045   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -1.3414   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -0.3797    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -1.8956    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.8760   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608   -0.7418   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    0.1491    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.3854    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898    0.8514    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.9890    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    3.7758   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    5.3825   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584    5.0779   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604    4.5757   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401    0.1949    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28  3  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 29 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆N₄O₄

Average Molecular Weight

408.5349

Monoisotopic Molecular Weight

408.27365566

IUPAC Name

(2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

Traditional Name

(2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

CAS Registry Number

70185-65-8

SMILES

COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O

InChI Identifier

InChI=1S/C21H36N4O4/c1-28-18-15-17(16-19(29-2)21(18)27)7-8-20(26)25(14-6-10-23)13-4-3-11-24-12-5-9-22/h7-8,15-16,24,27H,3-6,9-14,22-23H2,1-2H3/b8-7-

InChI Key

WBJCGTCMGYUEFL-FPLPWBNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033479)
Cytoplasm (HMDB: HMDB0033479)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033479)

Source

Exogenous

Food

Food (HMDB: HMDB0033479)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0033479)

Not Available

Nutrient (HMDB: HMDB0033479)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	1.2	ALOGPS
logP	-1.2	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	10.67	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.07 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	117.45 m³·mol⁻¹	ChemAxon
Polarizability	46.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.788	30932474
DeepCCS	[M-H]-	191.345	30932474
DeepCCS	[M-2H]-	225.722	30932474
DeepCCS	[M+Na]+	200.949	30932474
AllCCS	[M+H]+	199.5	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	201.4	32859911
AllCCS	[M+Na]+	201.9	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	197.9	32859911
AllCCS	[M+HCOO]-	199.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sinapoylspermine	COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O	4799.2	Standard polar	33892256
Sinapoylspermine	COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O	3535.7	Standard non polar	33892256
Sinapoylspermine	COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O	3859.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sinapoylspermine,1TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O[Si](C)(C)C	3718.1	Semi standard non polar	33892256
Sinapoylspermine,1TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN[Si](C)(C)C)=CC(OC)=C1O	3891.2	Semi standard non polar	33892256
Sinapoylspermine,1TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN[Si](C)(C)C)=CC(OC)=C1O	3841.1	Semi standard non polar	33892256
Sinapoylspermine,1TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN)[Si](C)(C)C)=CC(OC)=C1O	3750.4	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3841.1	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3562.9	Standard non polar	33892256
Sinapoylspermine,2TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3792.2	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3585.6	Standard non polar	33892256
Sinapoylspermine,2TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3699.0	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3459.0	Standard non polar	33892256
Sinapoylspermine,2TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	3949.0	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	3915.7	Standard non polar	33892256
Sinapoylspermine,2TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	3819.4	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	3705.0	Standard non polar	33892256
Sinapoylspermine,2TMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3968.0	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3771.1	Standard non polar	33892256
Sinapoylspermine,2TMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3807.4	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3708.4	Standard non polar	33892256
Sinapoylspermine,2TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3901.1	Semi standard non polar	33892256
Sinapoylspermine,2TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3772.8	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3890.0	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3796.2	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3948.5	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3789.2	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3781.7	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3588.2	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3958.0	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3635.5	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3770.5	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3602.9	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3896.0	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3651.5	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	3898.9	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	3880.8	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	4021.2	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	3942.6	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	4038.7	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3946.8	Standard non polar	33892256
Sinapoylspermine,3TMS,isomer #9	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3955.3	Semi standard non polar	33892256
Sinapoylspermine,3TMS,isomer #9	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3783.4	Standard non polar	33892256
Sinapoylspermine,4TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3872.4	Semi standard non polar	33892256
Sinapoylspermine,4TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3727.6	Standard non polar	33892256
Sinapoylspermine,4TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4020.4	Semi standard non polar	33892256
Sinapoylspermine,4TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3794.7	Standard non polar	33892256
Sinapoylspermine,4TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4038.2	Semi standard non polar	33892256
Sinapoylspermine,4TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3795.9	Standard non polar	33892256
Sinapoylspermine,4TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3951.3	Semi standard non polar	33892256
Sinapoylspermine,4TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3674.1	Standard non polar	33892256
Sinapoylspermine,4TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3945.8	Semi standard non polar	33892256
Sinapoylspermine,4TMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3690.7	Standard non polar	33892256
Sinapoylspermine,4TMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	4057.0	Semi standard non polar	33892256
Sinapoylspermine,4TMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O	3903.8	Standard non polar	33892256
Sinapoylspermine,4TMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	4047.1	Semi standard non polar	33892256
Sinapoylspermine,4TMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3901.8	Standard non polar	33892256
Sinapoylspermine,4TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	4176.1	Semi standard non polar	33892256
Sinapoylspermine,4TMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3960.0	Standard non polar	33892256
Sinapoylspermine,5TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4063.6	Semi standard non polar	33892256
Sinapoylspermine,5TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3754.9	Standard non polar	33892256
Sinapoylspermine,5TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4058.1	Semi standard non polar	33892256
Sinapoylspermine,5TMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3749.4	Standard non polar	33892256
Sinapoylspermine,5TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4218.5	Semi standard non polar	33892256
Sinapoylspermine,5TMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3809.3	Standard non polar	33892256
Sinapoylspermine,5TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	4229.5	Semi standard non polar	33892256
Sinapoylspermine,5TMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O	3950.0	Standard non polar	33892256
Sinapoylspermine,6TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4272.7	Semi standard non polar	33892256
Sinapoylspermine,6TMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3798.5	Standard non polar	33892256
Sinapoylspermine,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3989.2	Semi standard non polar	33892256
Sinapoylspermine,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4146.1	Semi standard non polar	33892256
Sinapoylspermine,1TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4087.5	Semi standard non polar	33892256
Sinapoylspermine,1TBDMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4001.2	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4357.2	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3888.0	Standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4295.3	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3910.4	Standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4193.3	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3784.5	Standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4456.9	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4186.7	Standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4313.1	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4021.8	Standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4444.0	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4068.4	Standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4295.8	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4024.0	Standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4376.4	Semi standard non polar	33892256
Sinapoylspermine,2TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4068.6	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4660.3	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4195.6	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4617.3	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #10	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4237.7	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4536.4	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4031.3	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4673.9	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4083.9	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4516.6	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4043.6	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4606.2	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN)CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4093.5	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4652.0	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4305.0	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4747.5	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4375.2	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4767.1	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4380.9	Standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #9	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4623.4	Semi standard non polar	33892256
Sinapoylspermine,3TBDMS,isomer #9	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4236.5	Standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4833.6	Semi standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #1	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4246.1	Standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4946.5	Semi standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #2	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4326.5	Standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4967.1	Semi standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #3	COC1=CC(/C=C\C(=O)N(CCCCNCCCN[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4333.4	Standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4833.2	Semi standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #4	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4181.4	Standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4828.8	Semi standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #5	COC1=CC(/C=C\C(=O)N(CCCN)CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4191.5	Standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4946.5	Semi standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #6	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4474.5	Standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4936.1	Semi standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #7	COC1=CC(/C=C\C(=O)N(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4473.1	Standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5023.5	Semi standard non polar	33892256
Sinapoylspermine,4TBDMS,isomer #8	COC1=CC(/C=C\C(=O)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4537.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapoylspermine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-9445000000-b0ea178a9ee0437306c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapoylspermine GC-MS (1 TMS) - 70eV, Positive	splash10-000i-9222800000-ab6b7ccd8a0fb90d2f02	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapoylspermine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapoylspermine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 10V, Positive-QTOF	splash10-052f-1329300000-4179576db0e4394fd77a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 20V, Positive-QTOF	splash10-0573-8937000000-fd41d005e7003cda6ab8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 40V, Positive-QTOF	splash10-0adu-9700000000-f73e0acfe4a1659d08b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 10V, Negative-QTOF	splash10-0a4i-0011900000-3bcefb8e131178c31c4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 20V, Negative-QTOF	splash10-0pb9-1197300000-3acd412526bf3d20dca1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 40V, Negative-QTOF	splash10-00di-5492000000-957172c8d0b84658d7db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 10V, Negative-QTOF	splash10-0a4i-0000900000-e02e1f69e20be3b8f954	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 20V, Negative-QTOF	splash10-0aor-1229200000-4ce1b59d39951130ab89	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 40V, Negative-QTOF	splash10-03l3-1189000000-42689c7033c0210cc316	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 10V, Positive-QTOF	splash10-0a4i-0006900000-60726ba7cc99f34c9430	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 20V, Positive-QTOF	splash10-0cfu-4319000000-5cd61b20a88b655906b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapoylspermine 40V, Positive-QTOF	splash10-053u-9210000000-441c3619448f402deda5	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011522

KNApSAcK ID

C00058181

Chemspider ID

30777010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751433

PDB ID

Not Available

ChEBI ID

175286

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sinapoylspermine (HMDB0033479)

MOL for HMDB0033479 (Sinapoylspermine)

3D MOL for HMDB0033479 (Sinapoylspermine)

3D SDF for HMDB0033479 (Sinapoylspermine)

3D-SDF for HMDB0033479 (Sinapoylspermine)

PDB for HMDB0033479 (Sinapoylspermine)

3D PDB for HMDB0033479 (Sinapoylspermine)

SMILES for HMDB0033479 (Sinapoylspermine)

INCHI for HMDB0033479 (Sinapoylspermine)

Structure for HMDB0033479 (Sinapoylspermine)

3D Structure for HMDB0033479 (Sinapoylspermine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra