Showing NP-Card for Bisfucoheptaphlorethol-A tricosa-acetate (NP0077892)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 23:02:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 23:02:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0077892 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bisfucoheptaphlorethol-A tricosa-acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-(Acetyloxy)-5-[4-(acetyloxy)-2-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenoxy]-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenyl acetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Bisfucoheptaphlorethol-A tricosa-acetate is found in Cystophora retroflexa. It was first documented in 2022 (PMID: 35501128). Based on a literature review a significant number of articles have been published on 3-(acetyloxy)-5-[4-(acetyloxy)-2-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenoxy]-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenyl acetate (PMID: 35501127) (PMID: 35501126) (PMID: 35501125) (PMID: 35501124) (PMID: 35501123) (PMID: 35501122). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0077892 (Bisfucoheptaphlorethol-A tricosa-acetate)
Mrv1652304292201022D
159168 0 0 0 0 999 V2000
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M END
3D MOL for NP0077892 (Bisfucoheptaphlorethol-A tricosa-acetate)
RDKit 3D
247256 0 0 0 0 0 0 0 0999 V2000
-6.8801 -7.4881 -6.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0443 -5.0581 -6.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9182 -3.5348 -8.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2414 -1.6792 -11.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2062 -2.9933 -5.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 -2.0644 -4.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1470 1.3650 2.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 1.7539 2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 1.7934 3.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 1.4587 5.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 0.0039 5.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6677 2.2158 3.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 2.5912 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 3.0180 2.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5167 2.2001 2.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3289 0.8585 2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 0.2265 2.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8126 -0.5525 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3712 2.2572 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7620 0.8872 2.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.3452 -0.7286 3.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5266 5.2464 2.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.9650 6.6498 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.1347 4.9017 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1497 5.3880 5.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2080 2.1922 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.2542 6.4904 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9816 5.9344 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3246 7.1972 6.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1960 6.5861 4.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
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6163 1 0
M END
3D SDF for NP0077892 (Bisfucoheptaphlorethol-A tricosa-acetate)
Mrv1652304292201022D
159168 0 0 0 0 999 V2000
0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -10.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -11.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9729 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 -10.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 -10.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 -10.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 -10.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3320 -11.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6290 -9.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4828 -13.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7680 -13.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0077892
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC4=C(OC(C)=O)C=C(OC5=C(OC(C)=O)C=C(OC(C)=O)C(=C5OC(C)=O)C5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)C=C4OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C106H88O53/c1-43(107)130-66-24-67(131-44(2)108)26-68(25-66)153-99-90(33-72(135-48(6)112)34-91(99)159-102-87(147-60(18)124)39-75(40-88(102)148-61(19)125)156-104-93(150-63(21)127)42-81(141-54(12)118)97(106(104)152-65(23)129)95-78(138-51(9)115)29-70(133-46(4)110)30-79(95)139-52(10)116)158-100-83(143-56(14)120)35-73(36-84(100)144-57(15)121)154-98-82(142-55(13)119)31-71(134-47(5)111)32-89(98)157-101-85(145-58(16)122)37-74(38-86(101)146-59(17)123)155-103-92(149-62(20)126)41-80(140-53(11)117)96(105(103)151-64(22)128)94-76(136-49(7)113)27-69(132-45(3)109)28-77(94)137-50(8)114/h24-42H,1-23H3
> <INCHI_KEY>
HOYDDYCOIYRFAK-UHFFFAOYSA-N
> <FORMULA>
C106H88O53
> <MOLECULAR_WEIGHT>
2209.817
> <EXACT_MASS>
2208.419077694
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
247
> <JCHEM_AVERAGE_POLARIZABILITY>
210.1969866061358
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenoxy]-5-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-4-[3,5-bis(acetyloxy)phenoxy]phenyl acetate
> <ALOGPS_LOGP>
5.39
> <JCHEM_LOGP>
6.736709230666664
> <ALOGPS_LOGS>
-6.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9635339093268493
> <JCHEM_POLAR_SURFACE_AREA>
669.5100000000004
> <JCHEM_REFRACTIVITY>
516.0611999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.43e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenoxy]-5-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-4-[3,5-bis(acetyloxy)phenoxy]phenyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0077892 (Bisfucoheptaphlorethol-A tricosa-acetate)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.667 -23.100 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -23.870 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 -23.100 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.030 -20.416 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.537 -20.736 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.013 -22.200 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.519 -22.521 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.550 -21.376 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.074 -19.911 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.567 -19.591 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.104 -18.767 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -7.610 -19.087 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -8.086 -20.552 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -8.641 -17.943 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.995 -23.985 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -6.501 -24.305 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.532 -23.161 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -7.034 -25.980 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.334 -23.870 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.334 -25.410 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 -26.180 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 -27.720 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.334 -28.490 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.667 -27.720 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.632 -25.241 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.166 -25.549 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.166 -27.089 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.299 -25.241 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.334 -30.030 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.667 -30.800 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.667 -32.340 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.001 -33.110 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 -32.340 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.335 -30.800 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.001 -30.030 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.001 -28.490 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.504 -28.351 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.966 -26.011 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.837 -29.121 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.668 -30.030 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.002 -30.800 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.336 -30.030 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.336 -28.490 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.002 -27.720 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.668 -28.490 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.335 -27.720 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -5.335 -26.180 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.001 -25.410 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.668 -25.410 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.669 -27.720 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -12.003 -28.490 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -12.003 -30.030 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -13.337 -27.720 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.002 -32.340 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.336 -33.110 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.336 -34.650 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -10.669 -32.340 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.668 -33.110 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -6.668 -34.650 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.335 -35.420 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.002 -35.420 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.334 -33.110 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.334 -34.650 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 0.000 -35.420 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.667 -35.420 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 2.836 -25.549 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 2.667 -27.720 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 4.170 -24.779 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 4.001 -23.870 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 5.335 -26.180 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 1.334 -19.250 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 4.001 -19.250 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 4.001 -20.790 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 5.335 -21.560 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 6.668 -20.790 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 5.335 -23.100 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 6.668 -16.170 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 4.001 -14.630 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 9.336 -14.630 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 12.003 -14.630 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 12.003 -16.170 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 10.669 -16.940 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 10.669 -18.480 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 9.336 -16.170 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 14.670 -11.550 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 16.004 -12.320 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 17.338 -14.630 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 18.672 -12.320 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 17.338 -10.010 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 16.004 -7.700 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 14.670 -10.010 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 20.005 -11.550 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 20.005 -10.010 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 21.339 -9.240 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 22.673 -10.010 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 22.673 -11.550 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 21.339 -13.860 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 22.673 -14.630 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 24.006 -13.860 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 22.673 -16.170 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 24.006 -9.240 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 25.340 -10.010 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 26.674 -9.240 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 25.340 -11.550 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 18.672 -9.240 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 18.672 -7.700 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 17.338 -6.930 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 20.005 -6.930 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 20.005 -14.630 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 18.672 -16.940 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 21.339 -16.940 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 14.670 -14.630 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 14.670 -16.170 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 13.337 -16.940 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 9.336 -11.550 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 155 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 156 O UNK 0 1.334 -16.170 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 CONECT 1 2 6 78 CONECT 2 1 3 CONECT 3 2 4 74 CONECT 4 3 5 CONECT 5 4 6 22 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 13 CONECT 9 8 10 CONECT 10 9 11 18 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 8 CONECT 14 12 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 CONECT 18 10 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 5 23 CONECT 23 22 24 28 CONECT 24 23 25 70 CONECT 25 24 26 CONECT 26 25 27 33 CONECT 27 26 28 CONECT 28 27 23 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 26 34 CONECT 34 33 35 39 CONECT 35 34 36 66 CONECT 36 35 37 CONECT 37 36 38 62 CONECT 38 37 39 44 CONECT 39 38 34 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 38 45 49 CONECT 45 44 46 58 CONECT 46 45 47 CONECT 47 46 48 54 CONECT 48 47 49 CONECT 49 48 44 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 47 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 45 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 37 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 35 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 24 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 3 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 1 79 CONECT 79 78 80 84 CONECT 80 79 81 156 CONECT 81 80 82 CONECT 82 81 83 89 CONECT 83 82 84 CONECT 84 83 79 85 CONECT 85 84 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 CONECT 89 82 90 CONECT 90 89 91 95 CONECT 91 90 92 104 CONECT 92 91 93 CONECT 93 92 94 100 CONECT 94 93 95 CONECT 95 94 90 96 CONECT 96 95 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 CONECT 100 93 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 CONECT 104 91 105 CONECT 105 104 106 110 CONECT 106 105 107 152 CONECT 107 106 108 CONECT 108 107 109 115 CONECT 109 108 110 CONECT 110 109 105 111 CONECT 111 110 112 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 CONECT 115 108 116 CONECT 116 115 117 121 CONECT 117 116 118 148 CONECT 118 117 119 CONECT 119 118 120 144 CONECT 120 119 121 126 CONECT 121 120 116 122 CONECT 122 121 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 120 127 131 CONECT 127 126 128 140 CONECT 128 127 129 CONECT 129 128 130 136 CONECT 130 129 131 CONECT 131 130 126 132 CONECT 132 131 133 CONECT 133 132 134 135 CONECT 134 133 CONECT 135 133 CONECT 136 129 137 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 CONECT 140 127 141 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 CONECT 144 119 145 CONECT 145 144 146 147 CONECT 146 145 CONECT 147 145 CONECT 148 117 149 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 CONECT 152 106 153 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 CONECT 156 80 157 CONECT 157 156 158 159 CONECT 158 157 CONECT 159 157 MASTER 0 0 0 0 0 0 0 0 159 0 336 0 END SMILES for NP0077892 (Bisfucoheptaphlorethol-A tricosa-acetate)CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC4=C(OC(C)=O)C=C(OC5=C(OC(C)=O)C=C(OC(C)=O)C(=C5OC(C)=O)C5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)C=C4OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 INCHI for NP0077892 (Bisfucoheptaphlorethol-A tricosa-acetate)InChI=1S/C106H88O53/c1-43(107)130-66-24-67(131-44(2)108)26-68(25-66)153-99-90(33-72(135-48(6)112)34-91(99)159-102-87(147-60(18)124)39-75(40-88(102)148-61(19)125)156-104-93(150-63(21)127)42-81(141-54(12)118)97(106(104)152-65(23)129)95-78(138-51(9)115)29-70(133-46(4)110)30-79(95)139-52(10)116)158-100-83(143-56(14)120)35-73(36-84(100)144-57(15)121)154-98-82(142-55(13)119)31-71(134-47(5)111)32-89(98)157-101-85(145-58(16)122)37-74(38-86(101)146-59(17)123)155-103-92(149-62(20)126)41-80(140-53(11)117)96(105(103)151-64(22)128)94-76(136-49(7)113)27-69(132-45(3)109)28-77(94)137-50(8)114/h24-42H,1-23H3 3D Structure for NP0077892 (Bisfucoheptaphlorethol-A tricosa-acetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C106H88O53 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2209.8170 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2208.41908 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenoxy]-5-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-4-[3,5-bis(acetyloxy)phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[2,6-bis(acetyloxy)-4-[2,4-bis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]phenoxy]-5-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-4-[3,5-bis(acetyloxy)phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC4=C(OC(C)=O)C=C(OC5=C(OC(C)=O)C=C(OC(C)=O)C(=C5OC(C)=O)C5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)C=C4OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C106H88O53/c1-43(107)130-66-24-67(131-44(2)108)26-68(25-66)153-99-90(33-72(135-48(6)112)34-91(99)159-102-87(147-60(18)124)39-75(40-88(102)148-61(19)125)156-104-93(150-63(21)127)42-81(141-54(12)118)97(106(104)152-65(23)129)95-78(138-51(9)115)29-70(133-46(4)110)30-79(95)139-52(10)116)158-100-83(143-56(14)120)35-73(36-84(100)144-57(15)121)154-98-82(142-55(13)119)31-71(134-47(5)111)32-89(98)157-101-85(145-58(16)122)37-74(38-86(101)146-59(17)123)155-103-92(149-62(20)126)41-80(140-53(11)117)96(105(103)151-64(22)128)94-76(136-49(7)113)27-69(132-45(3)109)28-77(94)137-50(8)114/h24-42H,1-23H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HOYDDYCOIYRFAK-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00041379 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10477689 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21775410 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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