KEGG   COMPOUND: C17147
Entry
C17147                      Compound                               

Name
Neochlorogenic acid;
trans-Neochlorogenic acid;
Neochlorogenate
Formula
C16H18O9
Exact mass
354.0951
Mol weight
354.3087
Structure
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Monolignols
   Caffeate derivatives
    C17147  Neochlorogenic acid
Other DBs
CAS: 906-33-2
PubChem: 96023599
ChEBI: 16384
ChEMBL: CHEMBL249450
KNApSAcK: C00030807
NIKKAJI: J443.985F
KCF data

ATOM        25
            1   C8y C    38.2522  -28.2399
            2   C8x C    38.2522  -29.6418
            3   C8y C    39.4662  -30.3428
            4   C8y C    40.6804  -29.6418
            5   C8x C    40.6804  -28.2399
            6   C8x C    39.4662  -27.5390
            7   C2b C    37.0382  -27.5390
            8   C2b C    35.8240  -28.2399
            9   C7a C    34.6100  -27.5390
            10  O7a O    33.3960  -28.2399
            11  O6a O    34.6100  -26.1371
            12  C1y C    32.1967  -27.5475
            13  C1x C    32.1967  -26.1374
            14  C1z C    30.9826  -25.4364
            15  C1x C    29.7686  -26.1374
            16  C1y C    29.7686  -27.5475
            17  C1y C    30.9827  -28.2484
            18  O1a O    30.9826  -29.6417
            19  O1a O    28.5598  -28.2454
            20  O1a O    29.9914  -24.4452
            21  C6a C    31.6835  -24.2224
            22  O6a O    33.0650  -24.2227
            23  O6a O    30.9873  -23.0165
            24  O1a O    39.4665  -31.7099
            25  O1a O    41.8713  -30.3290
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   12  10 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   17  18 1 #Up
            20   16  19 1 #Down
            21   14  20 1 #Up
            22   14  21 1 #Down
            23   21  22 1
            24   21  23 2
            25    3  24 1
            26    4  25 1

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